N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide

C33H37N7O4S — CID 170674756

About N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide (PubChem CID 170674756) has the molecular formula C33H37N7O4S and a molecular weight of 627.77 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
• PubChem CID: 170674756
• Molecular Formula: C33H37N7O4S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.26
• IUPAC Name: N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
• SMILES: C[C@H]1CN(C(=O)c2ccncc2)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
• InChI: InChI=1S/C33H37N7O4S/c1-20-18-39(32(43)21-7-9-34-10-8-21)11-12-40(20)25-13-23(14-25)31(42)38-33-37-26-6-5-22(15-29(26)45-33)24-16-35-30(36-17-24)19-44-28-4-2-3-27(28)41/h5-10,15-17,20,23,25,27-28,41H,2-4,11-14,18-19H2,1H3,(H,37,38,42)/t20-,23?,25?,27-,28-/m0/s1
• InChIKey: JGQPSHFYFGVZRU-DDFXZHIBSA-N
• XLogP: 4.14
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

The IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide (CID 170674756) is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

The canonical SMILES for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide is C[C@H]1CN(C(=O)c2ccncc2)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1.

What is the InChIKey of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

The InChIKey is JGQPSHFYFGVZRU-DDFXZHIBSA-N. The full InChI is InChI=1S/C33H37N7O4S/c1-20-18-39(32(43)21-7-9-34-10-8-21)11-12-40(20)25-13-23(14-25)31(42)38-33-37-26-6-5-22(15-29(26)45-33)24-16-35-30(36-17-24)19-44-28-4-2-3-27(28)41/h5-10,15-17,20,23,25,27-28,41H,2-4,11-14,18-19H2,1H3,(H,37,38,42)/t20-,23?,25?,27-,28-/m0/s1.

What are the key properties of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide has a molecular weight of 627.77 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyridine-4-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).