N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide

C26H25Cl2N3O2S — CID 20968001

IUPACN-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2N3O2S/c1-17-3-5-21(28)16-24(17)30-11-13-31(14-12-30)26(33)19-4-10-25(23(15-19)29-18(2)32)34-22-8-6-20(27)7-9-22/h3-10,15-16H,11-14H2,1-2H3,(H,29,32)
InChIKeyVMOLYDBPWAYMDY-UHFFFAOYSA-N
MW514.48 g/mol
LogP6.37
Rot. Bonds5

About N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide

N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide (PubChem CID 20968001) has the molecular formula C26H25Cl2N3O2S and a molecular weight of 514.48 g/mol. Its IUPAC name is N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide
PubChem CID20968001
Molecular FormulaC26H25Cl2N3O2S
Molecular Weight514.48 g/mol
Exact Mass513.10
IUPAC NameN-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C26H25Cl2N3O2S/c1-17-3-5-21(28)16-24(17)30-11-13-31(14-12-30)26(33)19-4-10-25(23(15-19)29-18(2)32)34-22-8-6-20(27)7-9-22/h3-10,15-16H,11-14H2,1-2H3,(H,29,32)
InChIKeyVMOLYDBPWAYMDY-UHFFFAOYSA-N
XLogP6.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-chlorophenyl)sulfanyl-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 4063446
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 4558593
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(4-methylphenyl)sulfanylphenyl]acetamide
CID 4306358
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 17427851
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 35678508
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 21367728
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
3H-benzimidazol-5-yl-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 2472782
3-acetamido-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-methylphenyl)sulfanylbenzamide
CID 20968061

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The IUPAC name of N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide (CID 20968001) is N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide.
What is the SMILES notation for N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The canonical SMILES for N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide is CC(=O)Nc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ccc1Sc1ccc(Cl)cc1.
What is the InChIKey of N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide?
The InChIKey is VMOLYDBPWAYMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O2S/c1-17-3-5-21(28)16-24(17)30-11-13-31(14-12-30)26(33)19-4-10-25(23(15-19)29-18(2)32)34-22-8-6-20(27)7-9-22/h3-10,15-16H,11-14H2,1-2H3,(H,29,32).
What are the key properties of N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide?
N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide has a molecular weight of 514.48 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-(4-chlorophenyl)sulfanylphenyl]acetamide is sourced from PubChem (CID 20968001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).