(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide

C17H19N5OS — CID 125178657

IUPAC(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCc1nc2ccc(NC(=O)N3CCC[C@@H]3Cn3cccn3)cc2s1
InChIInChI=1S/C17H19N5OS/c1-12-19-15-6-5-13(10-16(15)24-12)20-17(23)22-9-2-4-14(22)11-21-8-3-7-18-21/h3,5-8,10,14H,2,4,9,11H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyWMCYVWHEXFTGIJ-CQSZACIVSA-N
MW341.44 g/mol
LogP3.50
Rot. Bonds3

About (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide

(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 125178657) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID125178657
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESCc1nc2ccc(NC(=O)N3CCC[C@@H]3Cn3cccn3)cc2s1
InChIInChI=1S/C17H19N5OS/c1-12-19-15-6-5-13(10-16(15)24-12)20-17(23)22-9-2-4-14(22)11-21-8-3-7-18-21/h3,5-8,10,14H,2,4,9,11H2,1H3,(H,20,23)/t14-/m1/s1
InChIKeyWMCYVWHEXFTGIJ-CQSZACIVSA-N
XLogP3.50
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125178656
(2R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125169016
N-(4-butoxyphenyl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 118793180
2-(pyrazol-1-ylmethyl)-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 118775432
N-(3-cyanophenyl)-2-(pyrazol-1-ylmethyl)piperidine-1-carboxamide
CID 126807058
(2S)-N-(2-methyl-1-benzofuran-7-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125168358
3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
(2R)-N-(1-methyl-3-pyridin-2-ylpyrazol-5-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125178914
N-(2-methoxyphenyl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 118766454
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 118769035
(2R)-N-(2,3-dimethylquinoxalin-6-yl)-2-(pyrrolidin-1-ylmethyl)piperidine-1-carboxamide
CID 125162811

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide (CID 125178657) is (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide is Cc1nc2ccc(NC(=O)N3CCC[C@@H]3Cn3cccn3)cc2s1.
What is the InChIKey of (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is WMCYVWHEXFTGIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-12-19-15-6-5-13(10-16(15)24-12)20-17(23)22-9-2-4-14(22)11-21-8-3-7-18-21/h3,5-8,10,14H,2,4,9,11H2,1H3,(H,20,23)/t14-/m1/s1.
What are the key properties of (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide?
(2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 125178657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).