[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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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).