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

C26H23N3O4S2 — CID 5086848

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIInChI=1S/C26H23N3O4S2/c1-33-22-10-6-19(7-11-22)24-17-34-26(27-24)28-25(30)20-8-12-23(13-9-20)35(31,32)29-15-14-18-4-2-3-5-21(18)16-29/h2-13,17H,14-16H2,1H3,(H,27,28,30)
InChIKeySWAIKWHWHWUUKG-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.82
Rot. Bonds6

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

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 5086848) has the molecular formula C26H23N3O4S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID5086848
Molecular FormulaC26H23N3O4S2
Molecular Weight505.62 g/mol
Exact Mass505.11
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIInChI=1S/C26H23N3O4S2/c1-33-22-10-6-19(7-11-22)24-17-34-26(27-24)28-25(30)20-8-12-23(13-9-20)35(31,32)29-15-14-18-4-2-3-5-21(18)16-29/h2-13,17H,14-16H2,1H3,(H,27,28,30)
InChIKeySWAIKWHWHWUUKG-UHFFFAOYSA-N
XLogP4.82
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 5086848) is 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is SWAIKWHWHWUUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S2/c1-33-22-10-6-19(7-11-22)24-17-34-26(27-24)28-25(30)20-8-12-23(13-9-20)35(31,32)29-15-14-18-4-2-3-5-21(18)16-29/h2-13,17H,14-16H2,1H3,(H,27,28,30).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 505.62 g/mol, XLogP of 4.82, 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)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 5086848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).