(3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C128H151N23O6S10 — CID 164965236

About (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

(3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 164965236) has the molecular formula C128H151N23O6S10 and a molecular weight of 2428.44 g/mol. Its IUPAC name is (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 164965236
• Molecular Formula: C128H151N23O6S10
• Molecular Weight: 2428.44 g/mol
• Exact Mass: 2425.94
• IUPAC Name: (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• SMILES: CCC1CN(C(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)C1.CO[C@@H]1CCN(C(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)C1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CC(C)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCC(C)CC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1
• InChI: InChI=1S/C28H31N7OS2.C26H32N4OS2.C25H30N4O2S2.C25H30N4OS2.C24H28N4OS2/c1-37-22-17-31-25(32-18-22)14-19-3-4-20(13-19)15-26-33-23-6-5-21(16-24(23)38-26)27(36)34-9-11-35(12-10-34)28-29-7-2-8-30-28;1-17-7-9-30(10-8-17)26(31)20-5-6-22-23(14-20)33-25(29-22)13-19-4-3-18(11-19)12-24-27-15-21(32-2)16-28-24;1-31-19-7-8-29(15-19)25(30)18-5-6-21-22(12-18)33-24(28-21)11-17-4-3-16(9-17)10-23-26-13-20(32-2)14-27-23;1-3-16-14-29(15-16)25(30)19-6-7-21-22(11-19)32-24(28-21)10-18-5-4-17(8-18)9-23-26-12-20(31-2)13-27-23;1-15-13-28(14-15)24(29)18-5-6-20-21(10-18)31-23(27-20)9-17-4-3-16(7-17)8-22-25-11-19(30-2)12-26-22/h2,5-8,16-20H,3-4,9-15H2,1H3;5-6,14-19H,3-4,7-13H2,1-2H3;5-6,12-14,16-17,19H,3-4,7-11,15H2,1-2H3;6-7,11-13,16-18H,3-5,8-10,14-15H2,1-2H3;5-6,10-12,15-17H,3-4,7-9,13-14H2,1-2H3/t19-,20-;18-,19-;16-,17-,19+;17-,18-;16-,17-/m00000/s1
• InChIKey: CJYLDKINIDPXAS-SRRGJVCRSA-N
• XLogP: 26.11
• TPSA: 333.15 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2428.44
LogP ≤ 5	26.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 164965236) is (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CCC1CN(C(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)C1.CO[C@@H]1CCN(C(=O)c2ccc3nc(C[C@H]4CC[C@H](Cc5ncc(SC)cn5)C4)sc3c2)C1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CC(C)C5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCC(C)CC5)cc4s3)C2)nc1.CSc1cnc(C[C@H]2CC[C@H](Cc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1.

What is the InChIKey of (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The InChIKey is CJYLDKINIDPXAS-SRRGJVCRSA-N. The full InChI is InChI=1S/C28H31N7OS2.C26H32N4OS2.C25H30N4O2S2.C25H30N4OS2.C24H28N4OS2/c1-37-22-17-31-25(32-18-22)14-19-3-4-20(13-19)15-26-33-23-6-5-21(16-24(23)38-26)27(36)34-9-11-35(12-10-34)28-29-7-2-8-30-28;1-17-7-9-30(10-8-17)26(31)20-5-6-22-23(14-20)33-25(29-22)13-19-4-3-18(11-19)12-24-27-15-21(32-2)16-28-24;1-31-19-7-8-29(15-19)25(30)18-5-6-21-22(12-18)33-24(28-21)11-17-4-3-16(9-17)10-23-26-13-20(32-2)14-27-23;1-3-16-14-29(15-16)25(30)19-6-7-21-22(11-19)32-24(28-21)10-18-5-4-17(8-18)9-23-26-12-20(31-2)13-27-23;1-15-13-28(14-15)24(29)18-5-6-20-21(10-18)31-23(27-20)9-17-4-3-16(7-17)8-22-25-11-19(30-2)12-26-22/h2,5-8,16-20H,3-4,9-15H2,1H3;5-6,14-19H,3-4,7-13H2,1-2H3;5-6,12-14,16-17,19H,3-4,7-11,15H2,1-2H3;6-7,11-13,16-18H,3-5,8-10,14-15H2,1-2H3;5-6,10-12,15-17H,3-4,7-9,13-14H2,1-2H3/t19-,20-;18-,19-;16-,17-,19+;17-,18-;16-,17-/m00000/s1.

What are the key properties of (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

(3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 2428.44 g/mol, XLogP of 26.11, 33 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[(3R)-3-methoxypyrrolidin-1-yl]-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(3-methylazetidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;(4-methylpiperidin-1-yl)-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]methanone;[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)methyl]cyclopentyl]methyl]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 164965236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).