2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

C23H25ClN2O2S — CID 52990905

IUPAC2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25ClN2O2S/c24-20-10-8-18(9-11-20)22(17-4-2-1-3-5-17)29-16-21(27)25-12-14-26(15-13-25)23(28)19-6-7-19/h1-5,8-11,19,22H,6-7,12-16H2
InChIKeyHCXNRBRDCCAGLV-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.24
Rot. Bonds6

About 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (PubChem CID 52990905) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
PubChem CID52990905
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC Name2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CSC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C23H25ClN2O2S/c24-20-10-8-18(9-11-20)22(17-4-2-1-3-5-17)29-16-21(27)25-12-14-26(15-13-25)23(28)19-6-7-19/h1-5,8-11,19,22H,6-7,12-16H2
InChIKeyHCXNRBRDCCAGLV-UHFFFAOYSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)-phenylmethyl]sulfanylethanone
CID 119483448
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414300
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-[(2S)-2-hydroxy-2-phenylethyl]sulfanylethanone
CID 95292483
2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]ethanone
CID 95782520
2-benzhydrylsulfanyl-1-morpholin-4-ylethanone
CID 4089685
[4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-cyclopentylmethanone
CID 36882205
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-cyclopropylmethanone
CID 111112276
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(cyclopropylcarbamoyl)acetamide
CID 86932181
2-[bis(4-fluorophenyl)methylsulfanyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 134152435
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
azepan-1-yl-[1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]methanone
CID 46536157
2-(4-chlorophenyl)-1-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 119287935

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (CID 52990905) is 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is O=C(CSC(c1ccccc1)c1ccc(Cl)cc1)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The InChIKey is HCXNRBRDCCAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2S/c24-20-10-8-18(9-11-20)22(17-4-2-1-3-5-17)29-16-21(27)25-12-14-26(15-13-25)23(28)19-6-7-19/h1-5,8-11,19,22H,6-7,12-16H2.
What are the key properties of 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone has a molecular weight of 428.99 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 52990905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).