N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide

C29H31N5O2S2 — CID 146516231

About N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide

N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide (PubChem CID 146516231) has the molecular formula C29H31N5O2S2 and a molecular weight of 545.73 g/mol. Its IUPAC name is N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 146516231
• Molecular Formula: C29H31N5O2S2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.19
• IUPAC Name: N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(C)SCCCC1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4cncs4)c3)c2Nc2ccccc2)C1
• InChI: InChI=1S/C29H31N5O2S2/c1-18(2)37-12-6-7-19-13-22-26(23(35)14-19)28(32-21-8-4-3-5-9-21)27(33-22)20-10-11-31-25(15-20)34-29(36)24-16-30-17-38-24/h3-5,8-11,15-19,32-33H,6-7,12-14H2,1-2H3,(H,31,34,36)
• InChIKey: JVLNLAVZUNEPHW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide (CID 146516231) is N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide is CC(C)SCCCC1CC(=O)c2c([nH]c(-c3ccnc(NC(=O)c4cncs4)c3)c2Nc2ccccc2)C1.

What is the InChIKey of N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide?

The InChIKey is JVLNLAVZUNEPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2S2/c1-18(2)37-12-6-7-19-13-22-26(23(35)14-19)28(32-21-8-4-3-5-9-21)27(33-22)20-10-11-31-25(15-20)34-29(36)24-16-30-17-38-24/h3-5,8-11,15-19,32-33H,6-7,12-14H2,1-2H3,(H,31,34,36).

What are the key properties of N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide?

N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide has a molecular weight of 545.73 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-anilino-4-oxo-6-(3-propan-2-ylsulfanylpropyl)-1,5,6,7-tetrahydroindol-2-yl]-2-pyridinyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 146516231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).