N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide

C32H31N3O2S — CID 3226558

IUPACN-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide
SMILESCc1sc(NC(=O)c2ccccc2-c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C32H31N3O2S/c1-21-29(25-16-17-28-24(20-25)18-19-35(28)31(37)23-12-6-3-7-13-23)33-32(38-21)34-30(36)27-15-9-8-14-26(27)22-10-4-2-5-11-22/h2,4-5,8-11,14-17,20,23H,3,6-7,12-13,18-19H2,1H3,(H,33,34,36)
InChIKeyXEECTDLPLVGPKJ-UHFFFAOYSA-N
MW521.69 g/mol
LogP7.51
Rot. Bonds5

About N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide

N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide (PubChem CID 3226558) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide
PubChem CID3226558
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC NameN-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide
SMILESCc1sc(NC(=O)c2ccccc2-c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1
InChIInChI=1S/C32H31N3O2S/c1-21-29(25-16-17-28-24(20-25)18-19-35(28)31(37)23-12-6-3-7-13-23)33-32(38-21)34-30(36)27-15-9-8-14-26(27)22-10-4-2-5-11-22/h2,4-5,8-11,14-17,20,23H,3,6-7,12-13,18-19H2,1H3,(H,33,34,36)
InChIKeyXEECTDLPLVGPKJ-UHFFFAOYSA-N
XLogP7.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 6490094
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1451102
1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
CID 2064429
[5-[2-(cyclopentylamino)-5-methyl-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(2-fluorophenyl)methanone
CID 1450242
1-[4-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]ethanone
CID 176740623
N-[5-methyl-4-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 1451021
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 1458252
N-[4-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-[3-(5-hydroxy-3-methylpentoxy)phenyl]acetamide
CID 170705275
N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
CID 1383864
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 2064430
2-(azepan-1-yl)-N-[4-[1-(3,3-dimethylbutanoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 1451004
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 1450529

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide?
The IUPAC name of N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide (CID 3226558) is N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide.
What is the SMILES notation for N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide?
The canonical SMILES for N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide is Cc1sc(NC(=O)c2ccccc2-c2ccccc2)nc1-c1ccc2c(c1)CCN2C(=O)C1CCCCC1.
What is the InChIKey of N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide?
The InChIKey is XEECTDLPLVGPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-21-29(25-16-17-28-24(20-25)18-19-35(28)31(37)23-12-6-3-7-13-23)33-32(38-21)34-30(36)27-15-9-8-14-26(27)22-10-4-2-5-11-22/h2,4-5,8-11,14-17,20,23H,3,6-7,12-13,18-19H2,1H3,(H,33,34,36).
What are the key properties of N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide?
N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide has a molecular weight of 521.69 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-phenylbenzamide is sourced from PubChem (CID 3226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).