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

C26H30ClN6O3S- — CID 163452300

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

5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate (PubChem CID 163452300) has the molecular formula C26H30ClN6O3S- and a molecular weight of 542.09 g/mol. Its IUPAC name is 5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate
• PubChem CID: 163452300
• Molecular Formula: C26H30ClN6O3S-
• Molecular Weight: 542.09 g/mol
• Exact Mass: 541.18
• IUPAC Name: 5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate
• SMILES: CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3/N=C(\[O-])c3cc4cc(Cl)ccc4[nH]3)sc2C1
• InChI: InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/p-1/t14-,18?,20+/m0/s1
• InChIKey: SZBHQQIIGORYND-GCZMORHFSA-M
• XLogP: 2.43
• TPSA: 116.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.09
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate (CID 163452300) is 5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate.

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

The canonical SMILES for 5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate is CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CCC3/N=C(\[O-])c3cc4cc(Cl)ccc4[nH]3)sc2C1.

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

The InChIKey is SZBHQQIIGORYND-GCZMORHFSA-M. The full InChI is InChI=1S/C26H31ClN6O3S/c1-32(2)26(36)14-4-6-18(29-23(34)21-12-15-10-16(27)5-7-17(15)28-21)20(11-14)30-24(35)25-31-19-8-9-33(3)13-22(19)37-25/h5,7,10,12,14,18,20,28H,4,6,8-9,11,13H2,1-3H3,(H,29,34)(H,30,35)/p-1/t14-,18?,20+/m0/s1.

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

5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate has a molecular weight of 542.09 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]-1H-indole-2-carboximidate is sourced from PubChem (CID 163452300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).