2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide

C27H35ClN4O4S — CID 3470715

About 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide

2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide (PubChem CID 3470715) has the molecular formula C27H35ClN4O4S and a molecular weight of 547.12 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
• PubChem CID: 3470715
• Molecular Formula: C27H35ClN4O4S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
• SMILES: CC1(CO)C(O)CCC2(C)C(CC(=O)NC3CCCC3)c3nc(NC(=O)c4ccnc(Cl)c4)sc3CC12
• InChI: InChI=1S/C27H35ClN4O4S/c1-26-9-7-20(34)27(2,14-33)19(26)13-18-23(17(26)12-22(35)30-16-5-3-4-6-16)31-25(37-18)32-24(36)15-8-10-29-21(28)11-15/h8,10-11,16-17,19-20,33-34H,3-7,9,12-14H2,1-2H3,(H,30,35)(H,31,32,36)
• InChIKey: HPIYDGJVRABCBD-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 124.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide (CID 3470715) is 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide is CC1(CO)C(O)CCC2(C)C(CC(=O)NC3CCCC3)c3nc(NC(=O)c4ccnc(Cl)c4)sc3CC12.

What is the InChIKey of 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?

The InChIKey is HPIYDGJVRABCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4S/c1-26-9-7-20(34)27(2,14-33)19(26)13-18-23(17(26)12-22(35)30-16-5-3-4-6-16)31-25(37-18)32-24(36)15-8-10-29-21(28)11-15/h8,10-11,16-17,19-20,33-34H,3-7,9,12-14H2,1-2H3,(H,30,35)(H,31,32,36).

What are the key properties of 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide?

2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide has a molecular weight of 547.12 g/mol, XLogP of 4.31, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 3470715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).