N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide

C20H21ClN4OS2 — CID 26360215

IUPACN-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide
SMILESC=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(C)s2)n1C
InChIInChI=1S/C20H21ClN4OS2/c1-13(21)12-27-20-24-23-18(25(20)3)16(11-15-7-5-4-6-8-15)22-19(26)17-10-9-14(2)28-17/h4-10,16H,1,11-12H2,2-3H3,(H,22,26)/t16-/m0/s1
InChIKeyKKJKGXCAOWFVBA-INIZCTEOSA-N
MW433.00 g/mol
LogP4.74
Rot. Bonds8

About N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide

N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide (PubChem CID 26360215) has the molecular formula C20H21ClN4OS2 and a molecular weight of 433.00 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide
PubChem CID26360215
Molecular FormulaC20H21ClN4OS2
Molecular Weight433.00 g/mol
Exact Mass432.08
IUPAC NameN-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide
SMILESC=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(C)s2)n1C
InChIInChI=1S/C20H21ClN4OS2/c1-13(21)12-27-20-24-23-18(25(20)3)16(11-15-7-5-4-6-8-15)22-19(26)17-10-9-14(2)28-17/h4-10,16H,1,11-12H2,2-3H3,(H,22,26)/t16-/m0/s1
InChIKeyKKJKGXCAOWFVBA-INIZCTEOSA-N
XLogP4.74
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.00
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-N-[(1R)-1-[4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 42538257
4-methoxy-N-[1-[5-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]benzamide
CID 45203693
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 45233639
N-(2-hydroxy-1-phenylethyl)-5-methylthiophene-2-carboxamide
CID 63184449
N-[(1S)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]furan-3-carboxamide
CID 26403198
N-[1-[5-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]propanamide
CID 45179169
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-1,3-benzodioxole-5-carboxamide
CID 45232726
N-[(1S)-2-hydroxy-1-(4-methyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)ethyl]benzamide
CID 2224054
N-[(1R)-1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methylpropanamide
CID 42449971
N-[1-[5-(cyclohexylmethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-2-methoxybenzamide
CID 45220415
N-[(1R)-1,2-diphenylethyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 52529905
N-(1,2-diphenylethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18193675

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide (CID 26360215) is N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide is C=C(Cl)CSc1nnc([C@H](Cc2ccccc2)NC(=O)c2ccc(C)s2)n1C.
What is the InChIKey of N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is KKJKGXCAOWFVBA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN4OS2/c1-13(21)12-27-20-24-23-18(25(20)3)16(11-15-7-5-4-6-8-15)22-19(26)17-10-9-14(2)28-17/h4-10,16H,1,11-12H2,2-3H3,(H,22,26)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide?
N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 433.00 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(2-chloroprop-2-enylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]-2-phenylethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 26360215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).