(6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C24H28N6O4S2 — CID 118062155

About (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

(6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 118062155) has the molecular formula C24H28N6O4S2 and a molecular weight of 528.66 g/mol. Its IUPAC name is (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

• Compound Name: (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• PubChem CID: 118062155
• Molecular Formula: C24H28N6O4S2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.16
• IUPAC Name: (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
• SMILES: COc1cc2nc(C)sc2cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3
• InChI: InChI=1S/C24H28N6O4S2/c1-13-28-18-10-19(34-2)17(11-20(18)35-13)30-23-21-15-9-14(24(31)25-7-4-8-36(3,32)33)5-6-16(15)29-22(21)26-12-27-23/h10-12,14H,4-9H2,1-3H3,(H,25,31)(H2,26,27,29,30)/t14-/m0/s1
• InChIKey: BSZGQPGXSCWDTL-AWEZNQCLSA-N
• XLogP: 3.28
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The IUPAC name of (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 118062155) is (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

What is the SMILES notation for (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The canonical SMILES for (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is COc1cc2nc(C)sc2cc1Nc1ncnc2[nH]c3c(c12)C[C@@H](C(=O)NCCCS(C)(=O)=O)CC3.

What is the InChIKey of (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

The InChIKey is BSZGQPGXSCWDTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H28N6O4S2/c1-13-28-18-10-19(34-2)17(11-20(18)35-13)30-23-21-15-9-14(24(31)25-7-4-8-36(3,32)33)5-6-16(15)29-22(21)26-12-27-23/h10-12,14H,4-9H2,1-3H3,(H,25,31)(H2,26,27,29,30)/t14-/m0/s1.

What are the key properties of (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?

(6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 528.66 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[(5-methoxy-2-methyl-1,3-benzothiazol-6-yl)amino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 118062155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).