(3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

C14H17N5O2S — CID 91911155

IUPAC(3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)c3sccc3C)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C14H17N5O2S/c1-7-3-4-22-11(7)14(21)19-5-9(12(15)20)10(6-19)13-16-8(2)17-18-13/h3-4,9-10H,5-6H2,1-2H3,(H2,15,20)(H,16,17,18)/t9-,10-/m1/s1
InChIKeyGMNKHVCWIWVOGW-NXEZZACHSA-N
MW319.39 g/mol
LogP0.82
Rot. Bonds3

About (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 91911155) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID91911155
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name(3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCc1nc([C@@H]2CN(C(=O)c3sccc3C)C[C@H]2C(N)=O)n[nH]1
InChIInChI=1S/C14H17N5O2S/c1-7-3-4-22-11(7)14(21)19-5-9(12(15)20)10(6-19)13-16-8(2)17-18-13/h3-4,9-10H,5-6H2,1-2H3,(H2,15,20)(H,16,17,18)/t9-,10-/m1/s1
InChIKeyGMNKHVCWIWVOGW-NXEZZACHSA-N
XLogP0.82
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 91911155) is (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is Cc1nc([C@@H]2CN(C(=O)c3sccc3C)C[C@H]2C(N)=O)n[nH]1.
What is the InChIKey of (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is GMNKHVCWIWVOGW-NXEZZACHSA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-7-3-4-22-11(7)14(21)19-5-9(12(15)20)10(6-19)13-16-8(2)17-18-13/h3-4,9-10H,5-6H2,1-2H3,(H2,15,20)(H,16,17,18)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 319.39 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methylthiophene-2-carbonyl)-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).