4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide

C24H20N4O3S2 — CID 4067307

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H20N4O3S2/c29-23(27-24-26-22(16-32-24)18-9-12-25-13-10-18)19-5-7-21(8-6-19)33(30,31)28-14-11-17-3-1-2-4-20(17)15-28/h1-10,12-13,16H,11,14-15H2,(H,26,27,29)
InChIKeyPAQHTFWMIPKANV-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.20
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 4067307) has the molecular formula C24H20N4O3S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
PubChem CID4067307
Molecular FormulaC24H20N4O3S2
Molecular Weight476.58 g/mol
Exact Mass476.10
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H20N4O3S2/c29-23(27-24-26-22(16-32-24)18-9-12-25-13-10-18)19-5-7-21(8-6-19)33(30,31)28-14-11-17-3-1-2-4-20(17)15-28/h1-10,12-13,16H,11,14-15H2,(H,26,27,29)
InChIKeyPAQHTFWMIPKANV-UHFFFAOYSA-N
XLogP4.20
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 4161296
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(5-ethoxy-1-benzofuran-2-yl)-1,3-thiazol-2-yl]benzamide
CID 44916302
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 3651034
4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 41073077
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 3277100
4-(azepan-1-ylsulfonyl)-N-[4-[2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]benzamide
CID 3536744
4-[(2S)-2-ethylpiperidin-1-yl]sulfonyl-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 92693382
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5176879
4-[1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-enylsulfonyl]-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 175280059
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4067266
4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 41073040

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide (CID 4067307) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide is O=C(Nc1nc(-c2ccncc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
The InChIKey is PAQHTFWMIPKANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2/c29-23(27-24-26-22(16-32-24)18-9-12-25-13-10-18)19-5-7-21(8-6-19)33(30,31)28-14-11-17-3-1-2-4-20(17)15-28/h1-10,12-13,16H,11,14-15H2,(H,26,27,29).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 476.58 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 4067307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).