[4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone

C18H27N3O2S — CID 95298457

IUPAC[4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCN(CC[S@@](=O)c2ccccc2)CC1
InChIInChI=1S/C18H27N3O2S/c22-18(20-9-5-2-6-10-20)21-13-11-19(12-14-21)15-16-24(23)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2/t24-/m1/s1
InChIKeyBHHNYDFXHPGHHJ-XMMPIXPASA-N
MW349.50 g/mol
LogP2.02
Rot. Bonds4

About [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone

[4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone (PubChem CID 95298457) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone
PubChem CID95298457
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name[4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone
SMILESO=C(N1CCCCC1)N1CCN(CC[S@@](=O)c2ccccc2)CC1
InChIInChI=1S/C18H27N3O2S/c22-18(20-9-5-2-6-10-20)21-13-11-19(12-14-21)15-16-24(23)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2/t24-/m1/s1
InChIKeyBHHNYDFXHPGHHJ-XMMPIXPASA-N
XLogP2.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(benzenesulfinyl)ethyl]azepane;hydrochloride
CID 3053263
phenyl-[1-[2-[(R)-phenylsulfinyl]ethyl]piperidin-4-yl]methanone
CID 95330711
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
[4-(3-aminopropyl)piperazin-1-yl]-piperidin-1-ylmethanone
CID 79155437
N,N-diphenyl-4-(piperidine-1-carbonyl)piperazine-1-carboxamide
CID 991675
(2S,6R)-2,6-dimethyl-4-[2-[(R)-phenylsulfinyl]ethyl]morpholine
CID 95149940
azepan-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 116656264
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79157476
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(azepan-1-yl)methanone
CID 79152798
(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine
CID 98785277

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone (CID 95298457) is [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone is O=C(N1CCCCC1)N1CCN(CC[S@@](=O)c2ccccc2)CC1.
What is the InChIKey of [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone?
The InChIKey is BHHNYDFXHPGHHJ-XMMPIXPASA-N. The full InChI is InChI=1S/C18H27N3O2S/c22-18(20-9-5-2-6-10-20)21-13-11-19(12-14-21)15-16-24(23)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2/t24-/m1/s1.
What are the key properties of [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone?
[4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone has a molecular weight of 349.50 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(R)-phenylsulfinyl]ethyl]piperazin-1-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 95298457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).