1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide

C31H28ClN3O2S — CID 2064413

IUPAC1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)C5(c6ccc(Cl)cc6)CCC5)sc4C)ccc32)cc1
InChIInChI=1S/C31H28ClN3O2S/c1-19-4-6-21(7-5-19)28(36)35-17-14-22-18-23(8-13-26(22)35)27-20(2)38-30(33-27)34-29(37)31(15-3-16-31)24-9-11-25(32)12-10-24/h4-13,18H,3,14-17H2,1-2H3,(H,33,34,37)
InChIKeyAXBFUGFGLMQXHM-UHFFFAOYSA-N
MW542.10 g/mol
LogP7.34
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide

1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 2064413) has the molecular formula C31H28ClN3O2S and a molecular weight of 542.10 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
PubChem CID2064413
Molecular FormulaC31H28ClN3O2S
Molecular Weight542.10 g/mol
Exact Mass541.16
IUPAC Name1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
SMILESCc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)C5(c6ccc(Cl)cc6)CCC5)sc4C)ccc32)cc1
InChIInChI=1S/C31H28ClN3O2S/c1-19-4-6-21(7-5-19)28(36)35-17-14-22-18-23(8-13-26(22)35)27-20(2)38-30(33-27)34-29(37)31(15-3-16-31)24-9-11-25(32)12-10-24/h4-13,18H,3,14-17H2,1-2H3,(H,33,34,37)
InChIKeyAXBFUGFGLMQXHM-UHFFFAOYSA-N
XLogP7.34
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-[4-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide
CID 2064429
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2-pyrrolidin-1-ylacetamide
CID 1450529
N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-2,2-diphenylacetamide
CID 2064430
2-(4-methoxyphenyl)-N-[5-methyl-4-[1-[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 90448881
N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-ylacetamide
CID 3231861
2-[cyclohexyl(methyl)amino]-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 3231879
[5-[2-(cyclopentylamino)-5-methyl-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(4-fluorophenyl)methanone
CID 1450246
[5-[5-methyl-2-(methylamino)-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]-(3-methylphenyl)methanone
CID 1450308
2-(1,3-benzodioxol-5-yl)-N-[4-[1-(4-fluorobenzoyl)-2,3-dihydroindol-5-yl]-5-methyl-1,3-thiazol-2-yl]acetamide
CID 1450426
3-chloro-N-[5-methyl-4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 1458926
N-[4-(1-acetyl-2,3-dihydroindol-5-yl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 1458252
N-[5-methyl-4-[1-(2-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutanecarboxamide
CID 1451102

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide (CID 2064413) is 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is Cc1ccc(C(=O)N2CCc3cc(-c4nc(NC(=O)C5(c6ccc(Cl)cc6)CCC5)sc4C)ccc32)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
The InChIKey is AXBFUGFGLMQXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O2S/c1-19-4-6-21(7-5-19)28(36)35-17-14-22-18-23(8-13-26(22)35)27-20(2)38-30(33-27)34-29(37)31(15-3-16-31)24-9-11-25(32)12-10-24/h4-13,18H,3,14-17H2,1-2H3,(H,33,34,37).
What are the key properties of 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide?
1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 542.10 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[5-methyl-4-[1-(4-methylbenzoyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 2064413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).