methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate

C19H25N5O3S — CID 42328889

IUPACmethyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C(C)C)C2)nn1
InChIInChI=1S/C19H25N5O3S/c1-12(2)23-10-14(24-11-16(21-22-24)19(26)27-3)9-17(23)18(25)20-13-6-5-7-15(8-13)28-4/h5-8,11-12,14,17H,9-10H2,1-4H3,(H,20,25)/t14-,17+/m1/s1
InChIKeyNOENPKZGUFBXIR-PBHICJAKSA-N
MW403.51 g/mol
LogP2.45
Rot. Bonds6

About methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 42328889) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID42328889
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Namemethyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C(C)C)C2)nn1
InChIInChI=1S/C19H25N5O3S/c1-12(2)23-10-14(24-11-16(21-22-24)19(26)27-3)9-17(23)18(25)20-13-6-5-7-15(8-13)28-4/h5-8,11-12,14,17H,9-10H2,1-4H3,(H,20,25)/t14-,17+/m1/s1
InChIKeyNOENPKZGUFBXIR-PBHICJAKSA-N
XLogP2.45
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate 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

methyl 1-[(3R,5S)-1-[(2-methylphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 56855533
methyl 1-[(3S,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-[(2-prop-2-enoxyphenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 42501588
dimethyl 1-[(3S,5S)-1-[(4-methoxyphenyl)methyl]-5-[(3-methylsulfanylphenyl)carbamoyl]pyrrolidin-3-yl]triazole-4,5-dicarboxylate
CID 45231699
(2S,4S)-1-(cyclohexylmethyl)-N-(3-methylsulfanylphenyl)-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
CID 42325557
N-(3-methylsulfanylphenyl)-1-methylsulfonylazetidine-3-carboxamide
CID 90513206
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
methyl 1-[(3S,5S)-5-[2-(3-chlorophenyl)ethylcarbamoyl]-1-(furan-2-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
CID 26331857
methyl 1-[(3R,5S)-5-(benzhydrylcarbamoyl)-1-[[5-(methoxymethyl)furan-2-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 45207428
1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
(2S)-2-methylsulfanyl-N-(3-methylsulfanylphenyl)propanamide
CID 38886217
2-(2,6-dimethylmorpholin-4-yl)-N-(3-methylsulfanylphenyl)-2-oxoacetamide
CID 108503966
N-(3-methylsulfanylphenyl)-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23139938

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate (CID 42328889) is methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@@H]2C[C@@H](C(=O)Nc3cccc(SC)c3)N(C(C)C)C2)nn1.
What is the InChIKey of methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is NOENPKZGUFBXIR-PBHICJAKSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-12(2)23-10-14(24-11-16(21-22-24)19(26)27-3)9-17(23)18(25)20-13-6-5-7-15(8-13)28-4/h5-8,11-12,14,17H,9-10H2,1-4H3,(H,20,25)/t14-,17+/m1/s1.
What are the key properties of methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 403.51 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3R,5S)-5-[(3-methylsulfanylphenyl)carbamoyl]-1-propan-2-ylpyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 42328889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).