2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide

C28H31N3O2S — CID 112791474

IUPAC2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-20-11-13-23(14-12-20)29-27(32)19-34-26-10-5-4-8-24(26)28(33)31-17-15-30(16-18-31)25-9-6-7-21(2)22(25)3/h4-14H,15-19H2,1-3H3,(H,29,32)
InChIKeyWAUMAMJJCXYGRI-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.31
Rot. Bonds6

About 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 112791474) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID112791474
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1
InChIInChI=1S/C28H31N3O2S/c1-20-11-13-23(14-12-20)29-27(32)19-34-26-10-5-4-8-24(26)28(33)31-17-15-30(16-18-31)25-9-6-7-21(2)22(25)3/h4-14H,15-19H2,1-3H3,(H,29,32)
InChIKeyWAUMAMJJCXYGRI-UHFFFAOYSA-N
XLogP5.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
CID 4631912
2-[2-(4-aminopiperidine-1-carbonyl)phenyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119374480
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39075982
2-[2-[4-(2-methylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 9153194
(2-anilinophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 27259352
2-[2-[4-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carbonyl]phenyl]sulfanylacetamide
CID 154834833
ethyl 4-[2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 42984173
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994487
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 110695733
2-[1-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 43001971
N-(3,4-dimethoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]sulfanylacetamide
CID 24628279

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 112791474) is 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2ccccc2C(=O)N2CCN(c3cccc(C)c3C)CC2)cc1.
What is the InChIKey of 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is WAUMAMJJCXYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-20-11-13-23(14-12-20)29-27(32)19-34-26-10-5-4-8-24(26)28(33)31-17-15-30(16-18-31)25-9-6-7-21(2)22(25)3/h4-14H,15-19H2,1-3H3,(H,29,32).
What are the key properties of 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 473.64 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 112791474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).