(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

C18H13N3O3S — CID 51970229

IUPAC(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2nc(-c3cccnc3)cs2)Cc2ccccc21
InChIInChI=1S/C18H13N3O3S/c22-16(15-8-11-4-1-2-6-13(11)17(23)24-15)21-18-20-14(10-25-18)12-5-3-7-19-9-12/h1-7,9-10,15H,8H2,(H,20,21,22)/t15-/m0/s1
InChIKeyAQWOXISXDZQZDT-HNNXBMFYSA-N
MW351.39 g/mol
LogP2.93
Rot. Bonds3

About (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide

(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 51970229) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID51970229
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)Nc2nc(-c3cccnc3)cs2)Cc2ccccc21
InChIInChI=1S/C18H13N3O3S/c22-16(15-8-11-4-1-2-6-13(11)17(23)24-15)21-18-20-14(10-25-18)12-5-3-7-19-9-12/h1-7,9-10,15H,8H2,(H,20,21,22)/t15-/m0/s1
InChIKeyAQWOXISXDZQZDT-HNNXBMFYSA-N
XLogP2.93
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-[4-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 30094809
(3S)-N-[4-(1-benzofuran-2-yl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27991271
(3S)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 27993272
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872
(3S)-1-oxo-N-(3-phenyl-2-pyridinyl)-3,4-dihydroisochromene-3-carboxamide
CID 99819496
6-chloro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 17476770
(3S)-1-(2-chlorophenyl)-5-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 25329053
trans-(1S,2S)-2-(2-chlorophenyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 40973916
(3S)-1-oxo-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide
CID 30588046
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51230019
N-(4-pyridin-4-yl-1,3-thiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5056270
(2S)-N-[4-[4-(2-methoxyethyl)phenyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 26707892

Frequently Asked Questions

What is the IUPAC name of (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide (CID 51970229) is (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)Nc2nc(-c3cccnc3)cs2)Cc2ccccc21.
What is the InChIKey of (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is AQWOXISXDZQZDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-16(15-8-11-4-1-2-6-13(11)17(23)24-15)21-18-20-14(10-25-18)12-5-3-7-19-9-12/h1-7,9-10,15H,8H2,(H,20,21,22)/t15-/m0/s1.
What are the key properties of (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide?
(3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 351.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 51970229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).