5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

C26H31ClN6O3S — CID 68907633

About 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (PubChem CID 68907633) has the molecular formula C26H31ClN6O3S and a molecular weight of 543.09 g/mol. Its IUPAC name is 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• PubChem CID: 68907633
• Molecular Formula: C26H31ClN6O3S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.19
• IUPAC Name: 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
• SMILES: CC(=O)NCCN1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C26H31ClN6O3S/c1-15(34)28-9-11-33-10-8-21-23(14-33)37-26(32-21)25(36)31-20-5-3-2-4-19(20)30-24(35)22-13-16-12-17(27)6-7-18(16)29-22/h6-7,12-13,19-20,29H,2-5,8-11,14H2,1H3,(H,28,34)(H,30,35)(H,31,36)/t19-,20+/m1/s1
• InChIKey: BCTLOAJNZVOYEP-UXHICEINSA-N
• XLogP: 3.24
• TPSA: 119.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The IUPAC name of 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide (CID 68907633) is 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide.

What is the SMILES notation for 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The canonical SMILES for 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is CC(=O)NCCN1CCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1.

What is the InChIKey of 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

The InChIKey is BCTLOAJNZVOYEP-UXHICEINSA-N. The full InChI is InChI=1S/C26H31ClN6O3S/c1-15(34)28-9-11-33-10-8-21-23(14-33)37-26(32-21)25(36)31-20-5-3-2-4-19(20)30-24(35)22-13-16-12-17(27)6-7-18(16)29-22/h6-7,12-13,19-20,29H,2-5,8-11,14H2,1H3,(H,28,34)(H,30,35)(H,31,36)/t19-,20+/m1/s1.

What are the key properties of 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide?

5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide has a molecular weight of 543.09 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-acetamidoethyl)-N-[(1S,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 68907633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).