(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H21N5OS — CID 120938217

IUPAC(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H21N5OS/c1-22(11-17-21-15-5-3-4-6-16(15)25-17)18(24)14-9-19-8-13(14)12-7-20-23(2)10-12/h3-7,10,13-14,19H,8-9,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyXBLKCWBFSAGOLP-KGLIPLIRSA-N
MW355.47 g/mol
LogP1.99
Rot. Bonds4

About (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120938217) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120938217
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC Name(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCN(Cc1nc2ccccc2s1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1
InChIInChI=1S/C18H21N5OS/c1-22(11-17-21-15-5-3-4-6-16(15)25-17)18(24)14-9-19-8-13(14)12-7-20-23(2)10-12/h3-7,10,13-14,19H,8-9,11H2,1-2H3/t13-,14+/m1/s1
InChIKeyXBLKCWBFSAGOLP-KGLIPLIRSA-N
XLogP1.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-3-carboxamide
CID 120942184
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 120919350
(3R,4S)-N-[(2-fluorophenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918484
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
2-amino-N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopentane-1-carboxamide
CID 64824365
(3R,4S)-N-ethyl-4-(1-methylpyrazol-4-yl)-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120916947
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methylpyrrolidine-2-carboxamide
CID 103813341
(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N-[2-(dimethylamino)-2-phenylethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937819

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120938217) is (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CN(Cc1nc2ccccc2s1)C(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1.
What is the InChIKey of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is XBLKCWBFSAGOLP-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-22(11-17-21-15-5-3-4-6-16(15)25-17)18(24)14-9-19-8-13(14)12-7-20-23(2)10-12/h3-7,10,13-14,19H,8-9,11H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 355.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120938217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).