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

C25H20BrN3O3S2 — CID 4161296

IUPACN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H20BrN3O3S2/c26-21-9-5-18(6-10-21)23-16-33-25(27-23)28-24(30)19-7-11-22(12-8-19)34(31,32)29-14-13-17-3-1-2-4-20(17)15-29/h1-12,16H,13-15H2,(H,27,28,30)
InChIKeyIATJVIGWFBHNMZ-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.57
Rot. Bonds5

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

N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (PubChem CID 4161296) has the molecular formula C25H20BrN3O3S2 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
PubChem CID4161296
Molecular FormulaC25H20BrN3O3S2
Molecular Weight554.49 g/mol
Exact Mass553.01
IUPAC NameN-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C25H20BrN3O3S2/c26-21-9-5-18(6-10-21)23-16-33-25(27-23)28-24(30)19-7-11-22(12-8-19)34(31,32)29-14-13-17-3-1-2-4-20(17)15-29/h1-12,16H,13-15H2,(H,27,28,30)
InChIKeyIATJVIGWFBHNMZ-UHFFFAOYSA-N
XLogP5.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 4067307
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 3651034
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 41189986
4-bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 988802
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-naphthalen-2-yl-1,3-thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 3433357
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-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4067266
4-(azepan-1-ylsulfonyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1191189
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5176879
N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4118645

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide (CID 4161296) is N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
The InChIKey is IATJVIGWFBHNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3S2/c26-21-9-5-18(6-10-21)23-16-33-25(27-23)28-24(30)19-7-11-22(12-8-19)34(31,32)29-14-13-17-3-1-2-4-20(17)15-29/h1-12,16H,13-15H2,(H,27,28,30).
What are the key properties of N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide?
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide has a molecular weight of 554.49 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide is sourced from PubChem (CID 4161296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).