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

C17H19N5OS — CID 120918150

IUPAC(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)nc12
InChIInChI=1S/C17H19N5OS/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)/t12-,13+/m1/s1
InChIKeyFGBFYXANIMXHOR-OLZOCXBDSA-N
MW341.44 g/mol
LogP2.28
Rot. Bonds3

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

(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120918150) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120918150
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1cccc2sc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)nc12
InChIInChI=1S/C17H19N5OS/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)/t12-,13+/m1/s1
InChIKeyFGBFYXANIMXHOR-OLZOCXBDSA-N
XLogP2.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120918150) is (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1cccc2sc(NC(=O)[C@H]3CNC[C@@H]3c3cnn(C)c3)nc12.
What is the InChIKey of (3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is FGBFYXANIMXHOR-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19N5OS/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)/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?
(3R,4S)-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 2.28, 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 is sourced from PubChem (CID 120918150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).