4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide

C27H25N3O4S2 — CID 4067266

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2C)cc1
InChIInChI=1S/C27H25N3O4S2/c1-18-25(20-7-11-23(34-2)12-8-20)28-27(35-18)29-26(31)21-9-13-24(14-10-21)36(32,33)30-16-15-19-5-3-4-6-22(19)17-30/h3-14H,15-17H2,1-2H3,(H,28,29,31)
InChIKeyCXVKNNUSVOAXSM-UHFFFAOYSA-N
MW519.65 g/mol
LogP5.13
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide (PubChem CID 4067266) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
PubChem CID4067266
Molecular FormulaC27H25N3O4S2
Molecular Weight519.65 g/mol
Exact Mass519.13
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2C)cc1
InChIInChI=1S/C27H25N3O4S2/c1-18-25(20-7-11-23(34-2)12-8-20)28-27(35-18)29-26(31)21-9-13-24(14-10-21)36(32,33)30-16-15-19-5-3-4-6-22(19)17-30/h3-14H,15-17H2,1-2H3,(H,28,29,31)
InChIKeyCXVKNNUSVOAXSM-UHFFFAOYSA-N
XLogP5.13
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.65
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5176879
N-[5-(4-methoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-methylbenzamide
CID 50832309
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 3277100
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-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 4067307
4-tert-butyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1315978
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methoxy-2-nitrophenyl)benzamide
CID 4125363
N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4228919
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)sulfonyl]benzamide
CID 4103146
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829217
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-morpholin-4-ylsulfonylbenzamide
CID 55623938
4-(2,5-dimethylpyrrol-1-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 7916056

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide (CID 4067266) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2nc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2C)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is CXVKNNUSVOAXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-18-25(20-7-11-23(34-2)12-8-20)28-27(35-18)29-26(31)21-9-13-24(14-10-21)36(32,33)30-16-15-19-5-3-4-6-22(19)17-30/h3-14H,15-17H2,1-2H3,(H,28,29,31).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 519.65 g/mol, XLogP of 5.13, 6 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-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4067266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).