(1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

C128H140Cl4N20O8S4 — CID 158953625

About (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one

(1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (PubChem CID 158953625) has the molecular formula C128H140Cl4N20O8S4 and a molecular weight of 2356.74 g/mol. Its IUPAC name is (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• PubChem CID: 158953625
• Molecular Formula: C128H140Cl4N20O8S4
• Molecular Weight: 2356.74 g/mol
• Exact Mass: 2352.88
• IUPAC Name: (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one
• SMILES: CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCn5c(C)nnc5C4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCn5cnnc5C4)c3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)ccn2)CC1
• InChI: InChI=1S/C33H39ClN4O2S.C32H33ClN6O2S.C32H37ClN4O2S.C31H31ClN6O2S/c1-20(2)37-14-16-38(17-15-37)27-19-24(12-13-35-27)32-36-26-18-21(3)28(30(22(4)39)40-33(5,6)7)29(31(26)41-32)23-8-10-25(34)11-9-23;1-18-15-24-30(28(21-7-9-23(33)10-8-21)27(18)29(19(2)40)41-32(4,5)6)42-31(35-24)22-11-12-34-25(16-22)38-13-14-39-20(3)36-37-26(39)17-38;1-7-36-14-16-37(17-15-36)26-19-23(12-13-34-26)31-35-25-18-20(2)27(29(21(3)38)39-32(4,5)6)28(30(25)40-31)22-8-10-24(33)11-9-22;1-18-14-23-29(27(20-6-8-22(32)9-7-20)26(18)28(19(2)39)40-31(3,4)5)41-30(35-23)21-10-11-33-24(15-21)37-12-13-38-17-34-36-25(38)16-37/h8-13,18-20,30H,14-17H2,1-7H3;7-12,15-16,29H,13-14,17H2,1-6H3;8-13,18-19,29H,7,14-17H2,1-6H3;6-11,14-15,17,28H,12-13,16H2,1-5H3/t30-;2*29-;28-/m1111/s1
• InChIKey: JLSSWQPEISQQHK-YUOFYPPBSA-N
• XLogP: 29.93
• TPSA: 289.18 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.74
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The IUPAC name of (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one (CID 158953625) is (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one.

What is the SMILES notation for (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The canonical SMILES for (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCN(C(C)C)CC4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCn5c(C)nnc5C4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccnc(N4CCn5cnnc5C4)c3)sc2c1-c1ccc(Cl)cc1.CCN1CCN(c2cc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(C)=O)c(-c5ccc(Cl)cc5)c4s3)ccn2)CC1.

What is the InChIKey of (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

The InChIKey is JLSSWQPEISQQHK-YUOFYPPBSA-N. The full InChI is InChI=1S/C33H39ClN4O2S.C32H33ClN6O2S.C32H37ClN4O2S.C31H31ClN6O2S/c1-20(2)37-14-16-38(17-15-37)27-19-24(12-13-35-27)32-36-26-18-21(3)28(30(22(4)39)40-33(5,6)7)29(31(26)41-32)23-8-10-25(34)11-9-23;1-18-15-24-30(28(21-7-9-23(33)10-8-21)27(18)29(19(2)40)41-32(4,5)6)42-31(35-24)22-11-12-34-25(16-22)38-13-14-39-20(3)36-37-26(39)17-38;1-7-36-14-16-37(17-15-36)26-19-23(12-13-34-26)31-35-25-18-20(2)27(29(21(3)38)39-32(4,5)6)28(30(25)40-31)22-8-10-24(33)11-9-22;1-18-14-23-29(27(20-6-8-22(32)9-7-20)26(18)28(19(2)39)40-31(3,4)5)41-30(35-23)21-10-11-33-24(15-21)37-12-13-38-17-34-36-25(38)16-37/h8-13,18-20,30H,14-17H2,1-7H3;7-12,15-16,29H,13-14,17H2,1-6H3;8-13,18-19,29H,7,14-17H2,1-6H3;6-11,14-15,17,28H,12-13,16H2,1-5H3/t30-;2*29-;28-/m1111/s1.

What are the key properties of (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one?

(1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one has a molecular weight of 2356.74 g/mol, XLogP of 29.93, 26 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[7-(4-chlorophenyl)-2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5-methyl-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one;(1S)-1-[7-(4-chlorophenyl)-5-methyl-2-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]-1,3-benzothiazol-6-yl]-1-[(2-methylpropan-2-yl)oxy]propan-2-one is sourced from PubChem (CID 158953625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).