4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole

C20H20N2O3S — CID 110410978

IUPAC4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C)o1
InChIInChI=1S/C20H20N2O3S/c1-14-20(21-15(2)25-14)17-7-9-19(10-8-17)26(23,24)22-12-11-16-5-3-4-6-18(16)13-22/h3-10H,11-13H2,1-2H3
InChIKeyOPLRSOFYDSUVDR-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.71
Rot. Bonds3

About 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole

4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole (PubChem CID 110410978) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole
PubChem CID110410978
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole
SMILESCc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C)o1
InChIInChI=1S/C20H20N2O3S/c1-14-20(21-15(2)25-14)17-7-9-19(10-8-17)26(23,24)22-12-11-16-5-3-4-6-18(16)13-22/h3-10H,11-13H2,1-2H3
InChIKeyOPLRSOFYDSUVDR-UHFFFAOYSA-N
XLogP3.71
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole with MolForge

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

Launch Full Analysis

Related Compounds

2,5-dimethyl-4-[4-[(3-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-1,3-oxazole
CID 110609322
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
CID 16646594
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16646562
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 4067266
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 16831180
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51858840
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[5-(4-propan-2-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 44922063
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-5-methylaniline
CID 43256206
2-(3-methyl-4-propan-2-yloxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 39616919
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 16646592
N-cyclopropyl-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzenesulfonamide
CID 1429255

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole?
The IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole (CID 110410978) is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole.
What is the SMILES notation for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole?
The canonical SMILES for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole is Cc1nc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c(C)o1.
What is the InChIKey of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole?
The InChIKey is OPLRSOFYDSUVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-14-20(21-15(2)25-14)17-7-9-19(10-8-17)26(23,24)22-12-11-16-5-3-4-6-18(16)13-22/h3-10H,11-13H2,1-2H3.
What are the key properties of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole?
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole has a molecular weight of 368.46 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-2,5-dimethyl-1,3-oxazole is sourced from PubChem (CID 110410978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).