(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

C19H27N5O2S — CID 40973134

IUPAC(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(NCc2nnc(S[C@@H](C)C(N)=O)n2C2CCCCC2)c1
InChIInChI=1S/C19H27N5O2S/c1-13(18(20)25)27-19-23-22-17(24(19)15-8-4-3-5-9-15)12-21-14-7-6-10-16(11-14)26-2/h6-7,10-11,13,15,21H,3-5,8-9,12H2,1-2H3,(H2,20,25)/t13-/m0/s1
InChIKeyPMKFWQAUUKJZNQ-ZDUSSCGKSA-N
MW389.53 g/mol
LogP3.37
Rot. Bonds8

About (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40973134) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40973134
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCOc1cccc(NCc2nnc(S[C@@H](C)C(N)=O)n2C2CCCCC2)c1
InChIInChI=1S/C19H27N5O2S/c1-13(18(20)25)27-19-23-22-17(24(19)15-8-4-3-5-9-15)12-21-14-7-6-10-16(11-14)26-2/h6-7,10-11,13,15,21H,3-5,8-9,12H2,1-2H3,(H2,20,25)/t13-/m0/s1
InChIKeyPMKFWQAUUKJZNQ-ZDUSSCGKSA-N
XLogP3.37
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 30560439
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4878707
N-[[4-cyclohexyl-5-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 60547040
N-[[4-cyclohexyl-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 16578957
(2R)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 26965775
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 27271394
2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 30560601
N-[[4-cyclohexyl-5-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-3-methoxyaniline
CID 9295786
(2S)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 8962446
(2R)-2-[[4-cyclopropyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 8962453
(2S)-2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2623458
(2S)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9026076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40973134) is (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is COc1cccc(NCc2nnc(S[C@@H](C)C(N)=O)n2C2CCCCC2)c1.
What is the InChIKey of (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is PMKFWQAUUKJZNQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-13(18(20)25)27-19-23-22-17(24(19)15-8-4-3-5-9-15)12-21-14-7-6-10-16(11-14)26-2/h6-7,10-11,13,15,21H,3-5,8-9,12H2,1-2H3,(H2,20,25)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 389.53 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-cyclohexyl-5-[(3-methoxyanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40973134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).