(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

C17H16N4OS — CID 162470972

IUPAC(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CNC[C@@H]1c1nccs1
InChIInChI=1S/C17H16N4OS/c22-16(13-9-19-10-14(13)17-20-6-7-23-17)21-15-3-1-2-11-8-18-5-4-12(11)15/h1-8,13-14,19H,9-10H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyKFLQMJZQLCPPGZ-KBPBESRZSA-N
MW324.41 g/mol
LogP2.63
Rot. Bonds3

About (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide

(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (PubChem CID 162470972) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
PubChem CID162470972
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc2cnccc12)[C@H]1CNC[C@@H]1c1nccs1
InChIInChI=1S/C17H16N4OS/c22-16(13-9-19-10-14(13)17-20-6-7-23-17)21-15-3-1-2-11-8-18-5-4-12(11)15/h1-8,13-14,19H,9-10H2,(H,21,22)/t13-,14-/m0/s1
InChIKeyKFLQMJZQLCPPGZ-KBPBESRZSA-N
XLogP2.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-isoquinolin-5-yl-4-thiophen-2-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 162471099
S-[[(4S)-4-(1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] N-isoquinolin-5-ylcarbamothioate
CID 156839141
(3S,4R)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide
CID 156839400
(3R,4S)-4-(4-fluorophenyl)-N-isoquinolin-5-ylpyrrolidine-3-carboxamide
CID 156839080
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
(3R,4R)-3-(isoquinolin-5-ylcarbamoyl)-4-thiophen-2-ylpyrrolidine-1-carboxylic acid
CID 166518448
N-isoquinolin-5-ylpiperidine-3-carboxamide
CID 43702210
4-hydroxy-N-isoquinolin-5-ylpyrrolidine-2-carboxamide
CID 43702244
tert-butyl (4S)-3-(isoquinolin-5-ylcarbamoyl)-4-phenylpyrrolidine-1-carboxylate;(3S,4S)-N-isoquinolin-5-yl-4-phenylpyrrolidine-3-carboxamide;sulfane
CID 159288948
[(3S,4R)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 158685216
[(3R,4S)-4-phenylpyrrolidin-3-yl] N-isoquinolin-5-ylcarbamate
CID 166790453

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (CID 162470972) is (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is O=C(Nc1cccc2cnccc12)[C@H]1CNC[C@@H]1c1nccs1.
What is the InChIKey of (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
The InChIKey is KFLQMJZQLCPPGZ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H16N4OS/c22-16(13-9-19-10-14(13)17-20-6-7-23-17)21-15-3-1-2-11-8-18-5-4-12(11)15/h1-8,13-14,19H,9-10H2,(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide?
(3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-isoquinolin-5-yl-4-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 162470972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).