[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

C27H31N5OS — CID 50834375

IUPAC[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C27H31N5OS/c1-21-9-11-24(12-10-21)34-26-25(28-13-14-29-26)32-15-5-6-22(20-32)27(33)31-18-16-30(17-19-31)23-7-3-2-4-8-23/h2-4,7-14,22H,5-6,15-20H2,1H3
InChIKeyYEXHUSQUSJZEMK-UHFFFAOYSA-N
MW473.65 g/mol
LogP4.50
Rot. Bonds5

About [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone

[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 50834375) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID50834375
Molecular FormulaC27H31N5OS
Molecular Weight473.65 g/mol
Exact Mass473.22
IUPAC Name[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1
InChIInChI=1S/C27H31N5OS/c1-21-9-11-24(12-10-21)34-26-25(28-13-14-29-26)32-15-5-6-22(20-32)27(33)31-18-16-30(17-19-31)23-7-3-2-4-8-23/h2-4,7-14,22H,5-6,15-20H2,1H3
InChIKeyYEXHUSQUSJZEMK-UHFFFAOYSA-N
XLogP4.50
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-benzyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884191
N-cyclopropyl-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392301
(3S)-N-[(4-methylphenyl)methyl]-1-(3-phenylsulfanylpyrazin-2-yl)piperidine-3-carboxamide
CID 92884309
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92884183
(3R)-N-(2,5-dimethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884222
N-(3-methylbutyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834261
(4-ethylpiperazin-1-yl)-[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-4-yl]methanone
CID 53129921
(3S)-N-(3-fluoro-2-methylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92897056
N-(3-fluorophenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 50834334
N-[(3-chlorophenyl)methyl]-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 46392276
(3S)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 92884265
(3S)-N-(4-ethylphenyl)-1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidine-3-carboxamide
CID 92884205

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 50834375) is [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc1.
What is the InChIKey of [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is YEXHUSQUSJZEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-21-9-11-24(12-10-21)34-26-25(28-13-14-29-26)32-15-5-6-22(20-32)27(33)31-18-16-30(17-19-31)23-7-3-2-4-8-23/h2-4,7-14,22H,5-6,15-20H2,1H3.
What are the key properties of [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 473.65 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-methylphenyl)sulfanylpyrazin-2-yl]piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 50834375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).