N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide

C21H23FN4O2S2 — CID 26397062

IUPACN-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)s1
InChIInChI=1S/C21H23FN4O2S2/c1-14-8-9-18(30-14)20(27)23-11-10-19-24-25-21(29-13-15-5-4-12-28-15)26(19)17-7-3-2-6-16(17)22/h2-3,6-9,15H,4-5,10-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyVIQGJCOTSSXFGL-HNNXBMFYSA-N
MW446.57 g/mol
LogP4.02
Rot. Bonds8

About N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide

N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide (PubChem CID 26397062) has the molecular formula C21H23FN4O2S2 and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
PubChem CID26397062
Molecular FormulaC21H23FN4O2S2
Molecular Weight446.57 g/mol
Exact Mass446.12
IUPAC NameN-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide
SMILESCc1ccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)s1
InChIInChI=1S/C21H23FN4O2S2/c1-14-8-9-18(30-14)20(27)23-11-10-19-24-25-21(29-13-15-5-4-12-28-15)26(19)17-7-3-2-6-16(17)22/h2-3,6-9,15H,4-5,10-13H2,1H3,(H,23,27)/t15-/m0/s1
InChIKeyVIQGJCOTSSXFGL-HNNXBMFYSA-N
XLogP4.02
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide 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

N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 45207271
N-[2-[4-(2-fluorophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]furan-2-carboxamide
CID 42481558
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 45188768
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 42425531
4-methoxy-N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
CID 42168003
3-(2-chlorophenyl)-4-(2-fluorophenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,2,4-triazole
CID 7149649
N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-thiophen-2-ylprop-2-enamide
CID 75100610
N-[2-[4-methyl-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]cyclohexanecarboxamide
CID 25291709
N-[2-[4-methyl-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 26354087
5-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 17467730
N-[[4-benzyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 45207502

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide (CID 26397062) is N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide is Cc1ccc(C(=O)NCCc2nnc(SC[C@@H]3CCCO3)n2-c2ccccc2F)s1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide?
The InChIKey is VIQGJCOTSSXFGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN4O2S2/c1-14-8-9-18(30-14)20(27)23-11-10-19-24-25-21(29-13-15-5-4-12-28-15)26(19)17-7-3-2-6-16(17)22/h2-3,6-9,15H,4-5,10-13H2,1H3,(H,23,27)/t15-/m0/s1.
What are the key properties of N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide?
N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)-5-[[(2S)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 26397062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).