N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide

C25H31N5O4S — CID 154319499

IUPACN-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)n1c(NC(=O)c2cscn2)cc2ccc(N(C)C(=O)C3CCCCC3)cc21
InChIInChI=1S/C25H31N5O4S/c1-29(24(32)17-7-4-3-5-8-17)19-10-9-18-13-22(28-23(31)20-15-35-16-27-20)30(21(18)14-19)25(33)26-11-6-12-34-2/h9-10,13-17H,3-8,11-12H2,1-2H3,(H,26,33)(H,28,31)
InChIKeyFLEAKBLMWUGTHC-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.49
Rot. Bonds8

About N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide

N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 154319499) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID154319499
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOCCCNC(=O)n1c(NC(=O)c2cscn2)cc2ccc(N(C)C(=O)C3CCCCC3)cc21
InChIInChI=1S/C25H31N5O4S/c1-29(24(32)17-7-4-3-5-8-17)19-10-9-18-13-22(28-23(31)20-15-35-16-27-20)30(21(18)14-19)25(33)26-11-6-12-34-2/h9-10,13-17H,3-8,11-12H2,1-2H3,(H,26,33)(H,28,31)
InChIKeyFLEAKBLMWUGTHC-UHFFFAOYSA-N
XLogP4.49
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide (CID 154319499) is N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide is COCCCNC(=O)n1c(NC(=O)c2cscn2)cc2ccc(N(C)C(=O)C3CCCCC3)cc21.
What is the InChIKey of N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FLEAKBLMWUGTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-29(24(32)17-7-4-3-5-8-17)19-10-9-18-13-22(28-23(31)20-15-35-16-27-20)30(21(18)14-19)25(33)26-11-6-12-34-2/h9-10,13-17H,3-8,11-12H2,1-2H3,(H,26,33)(H,28,31).
What are the key properties of N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide?
N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 497.62 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[cyclohexanecarbonyl(methyl)amino]-1-(3-methoxypropylcarbamoyl)indol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 154319499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).