(2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

C19H22N6O2S — CID 56738554

IUPAC(2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)c3cc4ccccc4s3)nn2)CN1
InChIInChI=1S/C19H22N6O2S/c1-20-18(26)15-8-14(9-21-15)25-11-13(22-23-25)10-24(2)19(27)17-7-12-5-3-4-6-16(12)28-17/h3-7,11,14-15,21H,8-10H2,1-2H3,(H,20,26)/t14-,15-/m0/s1
InChIKeyHKWLKTBQWOHKBP-GJZGRUSLSA-N
MW398.49 g/mol
LogP1.41
Rot. Bonds5

About (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

(2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 56738554) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
PubChem CID56738554
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)c3cc4ccccc4s3)nn2)CN1
InChIInChI=1S/C19H22N6O2S/c1-20-18(26)15-8-14(9-21-15)25-11-13(22-23-25)10-24(2)19(27)17-7-12-5-3-4-6-16(12)28-17/h3-7,11,14-15,21H,8-10H2,1-2H3,(H,20,26)/t14-,15-/m0/s1
InChIKeyHKWLKTBQWOHKBP-GJZGRUSLSA-N
XLogP1.41
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide (CID 56738554) is (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@H](n2cc(CN(C)C(=O)c3cc4ccccc4s3)nn2)CN1.
What is the InChIKey of (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is HKWLKTBQWOHKBP-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-20-18(26)15-8-14(9-21-15)25-11-13(22-23-25)10-24(2)19(27)17-7-12-5-3-4-6-16(12)28-17/h3-7,11,14-15,21H,8-10H2,1-2H3,(H,20,26)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide?
(2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[4-[[1-benzothiophene-2-carbonyl(methyl)amino]methyl]triazol-1-yl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56738554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).