3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide

C25H26N4O3S2 — CID 156746163

IUPAC3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide
SMILESCc1ccc(Cn2c(C(=O)NS(=O)(=O)c3nccs3)c(CNC3CCC3)c3ccccc32)cc1
InChIInChI=1S/C25H26N4O3S2/c1-17-9-11-18(12-10-17)16-29-22-8-3-2-7-20(22)21(15-27-19-5-4-6-19)23(29)24(30)28-34(31,32)25-26-13-14-33-25/h2-3,7-14,19,27H,4-6,15-16H2,1H3,(H,28,30)
InChIKeyVAZLLJVLDVXVRZ-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.22
Rot. Bonds8

About 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide

3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide (PubChem CID 156746163) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide.

Molecular Properties

Compound Name3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide
PubChem CID156746163
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide
SMILESCc1ccc(Cn2c(C(=O)NS(=O)(=O)c3nccs3)c(CNC3CCC3)c3ccccc32)cc1
InChIInChI=1S/C25H26N4O3S2/c1-17-9-11-18(12-10-17)16-29-22-8-3-2-7-20(22)21(15-27-19-5-4-6-19)23(29)24(30)28-34(31,32)25-26-13-14-33-25/h2-3,7-14,19,27H,4-6,15-16H2,1H3,(H,28,30)
InChIKeyVAZLLJVLDVXVRZ-UHFFFAOYSA-N
XLogP4.22
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide?
The IUPAC name of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide (CID 156746163) is 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide.
What is the SMILES notation for 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide?
The canonical SMILES for 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide is Cc1ccc(Cn2c(C(=O)NS(=O)(=O)c3nccs3)c(CNC3CCC3)c3ccccc32)cc1.
What is the InChIKey of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide?
The InChIKey is VAZLLJVLDVXVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-17-9-11-18(12-10-17)16-29-22-8-3-2-7-20(22)21(15-27-19-5-4-6-19)23(29)24(30)28-34(31,32)25-26-13-14-33-25/h2-3,7-14,19,27H,4-6,15-16H2,1H3,(H,28,30).
What are the key properties of 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide?
3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclobutylamino)methyl]-1-[(4-methylphenyl)methyl]-N-(1,3-thiazol-2-ylsulfonyl)indole-2-carboxamide is sourced from PubChem (CID 156746163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).