(3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide

C15H16N6O2S — CID 167760340

IUPAC(3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3C[C@@H](O)[C@H](n4ccnn4)C3)ccc2s1
InChIInChI=1S/C15H16N6O2S/c1-9-17-11-6-10(2-3-14(11)24-9)18-15(23)20-7-12(13(22)8-20)21-5-4-16-19-21/h2-6,12-13,22H,7-8H2,1H3,(H,18,23)/t12-,13-/m1/s1
InChIKeyWTMDCXYEZALMJJ-CHWSQXEVSA-N
MW344.40 g/mol
LogP1.65
Rot. Bonds2

About (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide

(3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide (PubChem CID 167760340) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide
PubChem CID167760340
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name(3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide
SMILESCc1nc2cc(NC(=O)N3C[C@@H](O)[C@H](n4ccnn4)C3)ccc2s1
InChIInChI=1S/C15H16N6O2S/c1-9-17-11-6-10(2-3-14(11)24-9)18-15(23)20-7-12(13(22)8-20)21-5-4-16-19-21/h2-6,12-13,22H,7-8H2,1H3,(H,18,23)/t12-,13-/m1/s1
InChIKeyWTMDCXYEZALMJJ-CHWSQXEVSA-N
XLogP1.65
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
4-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 72858123
3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733
1-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrazole-3-carboxamide
CID 42110934
1-(3,4-dihydroxyphenyl)-3-(2-methyl-1,3-benzothiazol-5-yl)urea
CID 142259708
4-benzylsulfonyl-N-(2-methyl-1,3-benzothiazol-5-yl)piperidine-1-carboxamide
CID 121022782
N-(2-methyl-1,3-benzothiazol-5-yl)-1-(5-methyl-1,2-oxazole-3-carbonyl)azetidine-3-carboxamide
CID 90511577
(5R)-3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125174974
4-imidazol-1-yl-N-(2-methyl-1,3-benzothiazol-5-yl)benzamide
CID 110445417
(3S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137036839
N-(3-methoxyphenyl)-3-(triazol-1-yl)azetidine-1-carboxamide
CID 121154881
3-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)butanamide
CID 110442147

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide (CID 167760340) is (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide is Cc1nc2cc(NC(=O)N3C[C@@H](O)[C@H](n4ccnn4)C3)ccc2s1.
What is the InChIKey of (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is WTMDCXYEZALMJJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H16N6O2S/c1-9-17-11-6-10(2-3-14(11)24-9)18-15(23)20-7-12(13(22)8-20)21-5-4-16-19-21/h2-6,12-13,22H,7-8H2,1H3,(H,18,23)/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide?
(3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 344.40 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(triazol-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 167760340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).