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

C17H20ClN5OS — CID 120918149

IUPAC(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)nc12.Cl
InChIInChI=1S/C17H19N5OS.ClH/c1-10-4-3-5-14-15(10)20-17(24-14)21-16(23)13-8-18-7-12(13)11-6-19-22(2)9-11;/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,20,21,23);1H/t12-,13+;/m1./s1
InChIKeyVKIHVRKIYWQXER-KZCZEQIWSA-N
MW377.90 g/mol
LogP2.70
Rot. Bonds3

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

(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120918149) has the molecular formula C17H20ClN5OS and a molecular weight of 377.90 g/mol. Its IUPAC name is (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120918149
Molecular FormulaC17H20ClN5OS
Molecular Weight377.90 g/mol
Exact Mass377.11
IUPAC Name(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1cccc2sc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)nc12.Cl
InChIInChI=1S/C17H19N5OS.ClH/c1-10-4-3-5-14-15(10)20-17(24-14)21-16(23)13-8-18-7-12(13)11-6-19-22(2)9-11;/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,20,21,23);1H/t12-,13+;/m1./s1
InChIKeyVKIHVRKIYWQXER-KZCZEQIWSA-N
XLogP2.70
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120918150
(3R,4S)-N-(6-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917566
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918020
(3R,4S)-N-[2-(difluoromethoxy)-6-methylphenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929751
methyl 2-methyl-6-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120920427
(3R,4S)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927079
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 120917398
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(3R,4S)-N-(1H-indazol-7-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921147
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917904
(3R,4S)-N-[2-(2,6-dimethylphenoxy)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925817

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120918149) is (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1cccc2sc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)nc12.Cl.
What is the InChIKey of (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is VKIHVRKIYWQXER-KZCZEQIWSA-N. The full InChI is InChI=1S/C17H19N5OS.ClH/c1-10-4-3-5-14-15(10)20-17(24-14)21-16(23)13-8-18-7-12(13)11-6-19-22(2)9-11;/h3-6,9,12-13,18H,7-8H2,1-2H3,(H,20,21,23);1H/t12-,13+;/m1./s1.
What are the key properties of (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 377.90 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120918149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).