2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide

C35H36N6O3S — CID 54587653

IUPAC2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4nc(C(N)=O)cs4)cc3)cc21
InChIInChI=1S/C35H36N6O3S/c1-35(2,34(44)38-24-15-12-22(13-16-24)33-39-27(20-45-33)31(36)42)40-32(43)23-14-17-25-28(19-23)41(3)30(26-11-7-8-18-37-26)29(25)21-9-5-4-6-10-21/h7-8,11-21H,4-6,9-10H2,1-3H3,(H2,36,42)(H,38,44)(H,40,43)
InChIKeyLJGVYLUBLQBWQI-UHFFFAOYSA-N
MW620.78 g/mol
LogP6.66
Rot. Bonds8

About 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide

2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 54587653) has the molecular formula C35H36N6O3S and a molecular weight of 620.78 g/mol. Its IUPAC name is 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID54587653
Molecular FormulaC35H36N6O3S
Molecular Weight620.78 g/mol
Exact Mass620.26
IUPAC Name2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide
SMILESCn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4nc(C(N)=O)cs4)cc3)cc21
InChIInChI=1S/C35H36N6O3S/c1-35(2,34(44)38-24-15-12-22(13-16-24)33-39-27(20-45-33)31(36)42)40-32(43)23-14-17-25-28(19-23)41(3)30(26-11-7-8-18-37-26)29(25)21-9-5-4-6-10-21/h7-8,11-21H,4-6,9-10H2,1-3H3,(H2,36,42)(H,38,44)(H,40,43)
InChIKeyLJGVYLUBLQBWQI-UHFFFAOYSA-N
XLogP6.66
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.78
LogP ≤ 56.66
H-Bond Donors ≤ 53
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 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide (CID 54587653) is 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide is Cn1c(-c2ccccn2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(-c4nc(C(N)=O)cs4)cc3)cc21.
What is the InChIKey of 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LJGVYLUBLQBWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3S/c1-35(2,34(44)38-24-15-12-22(13-16-24)33-39-27(20-45-33)31(36)42)40-32(43)23-14-17-25-28(19-23)41(3)30(26-11-7-8-18-37-26)29(25)21-9-5-4-6-10-21/h7-8,11-21H,4-6,9-10H2,1-3H3,(H2,36,42)(H,38,44)(H,40,43).
What are the key properties of 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide?
2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 620.78 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[(3-cyclohexyl-1-methyl-2-pyridin-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 54587653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).