(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

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Related Compounds

N-[(3R,5S)-1-(1-benzothiophene-5-carbonyl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 76314532
4-[5-[2-[4-(Hydroxymethyl)triazol-1-yl]ethylcarbamoyl]thiophen-2-yl]-1-benzothiophene-2-carboxamide
CID 168281156
(2S,4S)-1-[(2S)-2-cyclohexyl-2-(thiophene-2-carbonylamino)acetyl]-N-[(1S)-3-methyl-1-(p-tolylsulfonylcarbamoyl)butyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxamide
CID 122184333
N-[(1-benzyltriazol-4-yl)methyl]-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
CID 57399934
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[(1-phenacyltriazol-4-yl)methyl]acetamide
CID 57391233
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(2-phenylethyl)triazol-4-yl]methyl]acetamide
CID 57401727
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(phenylsulfanylmethyl)triazol-4-yl]methyl]acetamide
CID 57403441
2-(3-oxo-1,2-benzothiazol-2-yl)-N-[[1-(3-phenylpropyl)triazol-4-yl]methyl]acetamide
CID 57403454
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]benzamide
CID 90666387
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-pentylbenzamide
CID 90666388
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-hexylbenzamide
CID 90666539
N-[2-[4-(1-benzothiophen-3-ylmethyl)triazol-1-yl]ethyl]-4-heptylbenzamide
CID 90666540

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).