N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C27H31N5O3S — CID 5056955

IUPACN-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)cc1
InChIInChI=1S/C27H31N5O3S/c1-35-22-13-11-20(12-14-22)26(34)28-17-24-29-30-27(32(24)21-8-3-2-4-9-21)36-18-25(33)31-16-15-19-7-5-6-10-23(19)31/h5-7,10-14,21H,2-4,8-9,15-18H2,1H3,(H,28,34)
InChIKeyKUOPEMYFJBMWCY-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.40
Rot. Bonds8

About N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 5056955) has the molecular formula C27H31N5O3S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID5056955
Molecular FormulaC27H31N5O3S
Molecular Weight505.64 g/mol
Exact Mass505.21
IUPAC NameN-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)cc1
InChIInChI=1S/C27H31N5O3S/c1-35-22-13-11-20(12-14-22)26(34)28-17-24-29-30-27(32(24)21-8-3-2-4-9-21)36-18-25(33)31-16-15-19-7-5-6-10-23(19)31/h5-7,10-14,21H,2-4,8-9,15-18H2,1H3,(H,28,34)
InChIKeyKUOPEMYFJBMWCY-UHFFFAOYSA-N
XLogP4.40
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide with MolForge

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Related Compounds

N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2-ethyl-6-methylphenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 44911982
N-[[4-benzyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4275424
N-[[4-butyl-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 3563735
N-[[4-cyclohexyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 4291857
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 16516737
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912467
N-[[4-(4-bromophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4231683
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3-methoxybenzamide
CID 44912743
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethoxybenzamide
CID 44911390
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912058
N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43948272
N-[(1R)-1-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzamide
CID 41007948

Frequently Asked Questions

What is the IUPAC name of N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 5056955) is N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)N3CCc4ccccc43)n2C2CCCCC2)cc1.
What is the InChIKey of N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is KUOPEMYFJBMWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3S/c1-35-22-13-11-20(12-14-22)26(34)28-17-24-29-30-27(32(24)21-8-3-2-4-9-21)36-18-25(33)31-16-15-19-7-5-6-10-23(19)31/h5-7,10-14,21H,2-4,8-9,15-18H2,1H3,(H,28,34).
What are the key properties of N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 505.64 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-cyclohexyl-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 5056955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).