1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone

C31H32ClN5OS — CID 98206789

IUPAC1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
SMILESO=C(CSc1nc2ccccc2nc1N1CCCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H32ClN5OS/c32-25-14-12-24(13-15-25)29(23-8-2-1-3-9-23)36-20-18-35(19-21-36)28(38)22-39-31-30(37-16-6-7-17-37)33-26-10-4-5-11-27(26)34-31/h1-5,8-15,29H,6-7,16-22H2/t29-/m1/s1
InChIKeyWPMXLHVUMOCOMB-GDLZYMKVSA-N
MW558.15 g/mol
LogP5.91
Rot. Bonds7

About 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone

1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone (PubChem CID 98206789) has the molecular formula C31H32ClN5OS and a molecular weight of 558.15 g/mol. Its IUPAC name is 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
PubChem CID98206789
Molecular FormulaC31H32ClN5OS
Molecular Weight558.15 g/mol
Exact Mass557.20
IUPAC Name1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
SMILESO=C(CSc1nc2ccccc2nc1N1CCCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C31H32ClN5OS/c32-25-14-12-24(13-15-25)29(23-8-2-1-3-9-23)36-20-18-35(19-21-36)28(38)22-39-31-30(37-16-6-7-17-37)33-26-10-4-5-11-27(26)34-31/h1-5,8-15,29H,6-7,16-22H2/t29-/m1/s1
InChIKeyWPMXLHVUMOCOMB-GDLZYMKVSA-N
XLogP5.91
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.15
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[3-(4-methylpiperidin-1-yl)quinoxalin-2-yl]sulfanylethanone
CID 22332666
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]-2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 3244198
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
1-(1,2-oxazolidin-2-yl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone
CID 99701778
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
(2R)-1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-phenylbutan-1-one
CID 92770642
N-(4-propan-2-ylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
CID 22332533
4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-2,6-dimethylpyrimidine-5-carbonitrile
CID 36897315
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767
1-[4-[(4-hydroxyphenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 69378792

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone (CID 98206789) is 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone is O=C(CSc1nc2ccccc2nc1N1CCCC1)N1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
The InChIKey is WPMXLHVUMOCOMB-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H32ClN5OS/c32-25-14-12-24(13-15-25)29(23-8-2-1-3-9-23)36-20-18-35(19-21-36)28(38)22-39-31-30(37-16-6-7-17-37)33-26-10-4-5-11-27(26)34-31/h1-5,8-15,29H,6-7,16-22H2/t29-/m1/s1.
What are the key properties of 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone?
1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone has a molecular weight of 558.15 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylethanone is sourced from PubChem (CID 98206789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).