1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide

C21H21N3OS2 — CID 110503516

IUPAC1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2nc(-c3cccs3)cs2)c(C)c2ccccc21
InChIInChI=1S/C21H21N3OS2/c1-3-4-11-24-17-9-6-5-8-15(17)14(2)19(24)20(25)23-21-22-16(13-27-21)18-10-7-12-26-18/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,25)
InChIKeyFSPSPGXPMGWXBF-UHFFFAOYSA-N
MW395.55 g/mol
LogP6.19
Rot. Bonds6

About 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide

1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide (PubChem CID 110503516) has the molecular formula C21H21N3OS2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide.

Molecular Properties

Compound Name1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide
PubChem CID110503516
Molecular FormulaC21H21N3OS2
Molecular Weight395.55 g/mol
Exact Mass395.11
IUPAC Name1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide
SMILESCCCCn1c(C(=O)Nc2nc(-c3cccs3)cs2)c(C)c2ccccc21
InChIInChI=1S/C21H21N3OS2/c1-3-4-11-24-17-9-6-5-8-15(17)14(2)19(24)20(25)23-21-22-16(13-27-21)18-10-7-12-26-18/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,25)
InChIKeyFSPSPGXPMGWXBF-UHFFFAOYSA-N
XLogP6.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylindole-2-carboxamide
CID 110503524
1-butyl-3-methyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]indole-2-carboxamide
CID 110503514
1-butyl-3-methyl-N-pyridin-4-ylindole-2-carboxamide
CID 110501411
1-butyl-N-(2,6-dichlorophenyl)-3-methylindole-2-carboxamide
CID 110501258
1-butyl-N-(6-chloro-2-pyridinyl)-3-methylindole-2-carboxamide
CID 110501404
1-butyl-N-(4-tert-butylphenyl)-3-methylindole-2-carboxamide
CID 110501283
1-butyl-3-methyl-N-(4-methyl-2-pyridinyl)indole-2-carboxamide
CID 110501362
1-butyl-3-methyl-N-(1H-1,2,4-triazol-5-yl)indole-2-carboxamide
CID 110501382
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)propanamide
CID 16592789
3-ethyl-5-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 24980783
ethyl 4-[(1-butyl-3-methylindole-2-carbonyl)amino]benzoate
CID 110501209
1-butyl-3-methyl-N-(4-pyrrolidin-1-ylphenyl)indole-2-carboxamide
CID 110501327

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide?
The IUPAC name of 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide (CID 110503516) is 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide.
What is the SMILES notation for 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide?
The canonical SMILES for 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide is CCCCn1c(C(=O)Nc2nc(-c3cccs3)cs2)c(C)c2ccccc21.
What is the InChIKey of 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide?
The InChIKey is FSPSPGXPMGWXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS2/c1-3-4-11-24-17-9-6-5-8-15(17)14(2)19(24)20(25)23-21-22-16(13-27-21)18-10-7-12-26-18/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23,25).
What are the key properties of 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide?
1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)indole-2-carboxamide is sourced from PubChem (CID 110503516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).