(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H19N5O2S — CID 128528501

IUPAC(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc2snc(C(=O)N3C[C@H](C(N)=O)[C@@H](c4cnn(C)c4)C3)c2c1
InChIInChI=1S/C18H19N5O2S/c1-10-3-4-15-12(5-10)16(21-26-15)18(25)23-8-13(14(9-23)17(19)24)11-6-20-22(2)7-11/h3-7,13-14H,8-9H2,1-2H3,(H2,19,24)/t13-,14+/m1/s1
InChIKeyWFEFJKGQLBDNLS-KGLIPLIRSA-N
MW369.45 g/mol
LogP1.68
Rot. Bonds3

About (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 128528501) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID128528501
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCc1ccc2snc(C(=O)N3C[C@H](C(N)=O)[C@@H](c4cnn(C)c4)C3)c2c1
InChIInChI=1S/C18H19N5O2S/c1-10-3-4-15-12(5-10)16(21-26-15)18(25)23-8-13(14(9-23)17(19)24)11-6-20-22(2)7-11/h3-7,13-14H,8-9H2,1-2H3,(H2,19,24)/t13-,14+/m1/s1
InChIKeyWFEFJKGQLBDNLS-KGLIPLIRSA-N
XLogP1.68
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 128528501) is (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cc1ccc2snc(C(=O)N3C[C@H](C(N)=O)[C@@H](c4cnn(C)c4)C3)c2c1.
What is the InChIKey of (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is WFEFJKGQLBDNLS-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-10-3-4-15-12(5-10)16(21-26-15)18(25)23-8-13(14(9-23)17(19)24)11-6-20-22(2)7-11/h3-7,13-14H,8-9H2,1-2H3,(H2,19,24)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(5-methyl-1,2-benzothiazole-3-carbonyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 128528501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).