N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide

C25H24N2O2S — CID 4306358

IUPACN-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-7-10-22(11-8-17)30-24-12-9-20(15-23(24)26-18(2)28)25(29)27-14-13-19-5-3-4-6-21(19)16-27/h3-12,15H,13-14,16H2,1-2H3,(H,26,28)
InChIKeyYHMLSAMVWWWQDY-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.30
Rot. Bonds4

About N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide

N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide (PubChem CID 4306358) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide
PubChem CID4306358
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC NameN-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(C)cc1
InChIInChI=1S/C25H24N2O2S/c1-17-7-10-22(11-8-17)30-24-12-9-20(15-23(24)26-18(2)28)25(29)27-14-13-19-5-3-4-6-21(19)16-27/h3-12,15H,13-14,16H2,1-2H3,(H,26,28)
InChIKeyYHMLSAMVWWWQDY-UHFFFAOYSA-N
XLogP5.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-methylphenyl)sulfanyl-5-(4-methylpiperidine-1-carbonyl)phenyl]acetamide
CID 4256449
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 20968001
3,4-dihydro-1H-isoquinolin-2-yl-(4-hydrazinyl-3-methylphenyl)methanone
CID 63211568
N-[2-(4-chlorophenyl)sulfanyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 4063446
3-acetamido-N-(3-methylbutyl)-4-(4-methylphenyl)sulfanylbenzamide
CID 4304352
5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 126414305
3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide
CID 20968061
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3,5-dimethylphenyl)benzamide
CID 109055346
3-acetamido-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 4052471
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 2975267
N-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]acetamide
CID 18108201

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide?
The IUPAC name of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide (CID 4306358) is N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide is CC(=O)Nc1cc(C(=O)N2CCc3ccccc3C2)ccc1Sc1ccc(C)cc1.
What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide?
The InChIKey is YHMLSAMVWWWQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-17-7-10-22(11-8-17)30-24-12-9-20(15-23(24)26-18(2)28)25(29)27-14-13-19-5-3-4-6-21(19)16-27/h3-12,15H,13-14,16H2,1-2H3,(H,26,28).
What are the key properties of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide?
N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide has a molecular weight of 416.55 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 4306358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).