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

C23H20N4OS — CID 154636979

IUPAC(2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/t21-/m0/s1
InChIKeyXKTQOXSUQGKKLD-NRFANRHFSA-N
MW400.51 g/mol
LogP5.73
Rot. Bonds3

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

(2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 154636979) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
PubChem CID154636979
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name(2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/t21-/m0/s1
InChIKeyXKTQOXSUQGKKLD-NRFANRHFSA-N
XLogP5.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-Phenyl-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10385340
3-[4-(Pyridin-4-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10403012
3-[4-(Pyridin-3-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 10425386
5-Methyl-3-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 11723642
3-[4-(Pyridin-2-yl)-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroquinazolin-2-one
CID 21928417
1-(5-Cyclobutyl-thiazol-2-yl)-3-isoquinolin-5-yl-urea
CID 9901793
4-indol-1-yl-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
CID 71657233
N-(4-tert-butylthiazol-2-yl)isoquinolin-5-amine
CID 44411492
1-Ethyl-3-[4-[2-(2-propyl-4-pyridyl)thiazol-4-yl]phenyl]urea
CID 118709525
1-[1-Ethyl-5-[4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]-3-[(4-fluorophenyl)methyl]urea
CID 168271064
1-Benzyl-3-[1-ethyl-5-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]indol-3-yl]urea
CID 168276928
(2S)-2-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-N-isoquinolin-5-ylpyrrolidine-1-carboxamide
CID 168277666

Frequently Asked Questions

What is the IUPAC name of (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide (CID 154636979) is (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is O=C(Nc1cccc2cnccc12)N1CCC[C@H]1c1nc(-c2ccccc2)cs1.
What is the InChIKey of (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is XKTQOXSUQGKKLD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N4OS/c28-23(26-19-9-4-8-17-14-24-12-11-18(17)19)27-13-5-10-21(27)22-25-20(15-29-22)16-6-2-1-3-7-16/h1-4,6-9,11-12,14-15,21H,5,10,13H2,(H,26,28)/t21-/m0/s1.
What are the key properties of (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide?
(2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-isoquinolin-5-yl-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 154636979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).