(3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

C19H22N6O2S — CID 91911187

IUPAC(3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc3ccccc3s2)C[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C19H22N6O2S/c1-11-21-18(24-23-11)12-9-25(10-13(12)19(27)20-2)17(26)8-7-16-22-14-5-3-4-6-15(14)28-16/h3-6,12-13H,7-10H2,1-2H3,(H,20,27)(H,21,23,24)/t12-,13-/m1/s1
InChIKeyVOGBGWLSAWIULG-CHWSQXEVSA-N
MW398.49 g/mol
LogP1.64
Rot. Bonds5

About (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide

(3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (PubChem CID 91911187) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
PubChem CID91911187
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name(3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)CCc2nc3ccccc3s2)C[C@H]1c1n[nH]c(C)n1
InChIInChI=1S/C19H22N6O2S/c1-11-21-18(24-23-11)12-9-25(10-13(12)19(27)20-2)17(26)8-7-16-22-14-5-3-4-6-15(14)28-16/h3-6,12-13H,7-10H2,1-2H3,(H,20,27)(H,21,23,24)/t12-,13-/m1/s1
InChIKeyVOGBGWLSAWIULG-CHWSQXEVSA-N
XLogP1.64
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27660934
1-[3-(1H-benzimidazol-2-yl)propanoyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide
CID 156611213
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120749274
N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)-1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]pyrrolidine-3-carboxamide
CID 156611269
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120744912
1-(4-acetylpiperazin-1-yl)-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 4780297
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 60629326
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
1-[4-[3-(1,3-benzothiazol-2-yl)propanoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51151486
3-(1,3-benzothiazol-2-yl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 24667275
3-(1,3-benzothiazol-2-yl)-1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)propan-1-one
CID 146039543

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide (CID 91911187) is (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is CNC(=O)[C@@H]1CN(C(=O)CCc2nc3ccccc3s2)C[C@H]1c1n[nH]c(C)n1.
What is the InChIKey of (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
The InChIKey is VOGBGWLSAWIULG-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-11-21-18(24-23-11)12-9-25(10-13(12)19(27)20-2)17(26)8-7-16-22-14-5-3-4-6-15(14)28-16/h3-6,12-13H,7-10H2,1-2H3,(H,20,27)(H,21,23,24)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide?
(3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(1,3-benzothiazol-2-yl)propanoyl]-N-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91911187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).