1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one

C20H30N2OS — CID 97092460

IUPAC1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESC[C@H]1CCCN1C1CCN(C(=O)CCCSc2ccccc2)CC1
InChIInChI=1S/C20H30N2OS/c1-17-7-5-13-22(17)18-11-14-21(15-12-18)20(23)10-6-16-24-19-8-3-2-4-9-19/h2-4,8-9,17-18H,5-7,10-16H2,1H3/t17-/m0/s1
InChIKeyUCMHGOGSQWASAH-KRWDZBQOSA-N
MW346.54 g/mol
LogP4.03
Rot. Bonds6

About 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one

1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one (PubChem CID 97092460) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one
PubChem CID97092460
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one
SMILESC[C@H]1CCCN1C1CCN(C(=O)CCCSc2ccccc2)CC1
InChIInChI=1S/C20H30N2OS/c1-17-7-5-13-22(17)18-11-14-21(15-12-18)20(23)10-6-16-24-19-8-3-2-4-9-19/h2-4,8-9,17-18H,5-7,10-16H2,1H3/t17-/m0/s1
InChIKeyUCMHGOGSQWASAH-KRWDZBQOSA-N
XLogP4.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
methyl 5-[4-[(2R)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-5-oxopentanoate
CID 97308388
4-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 112762882
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
4-(4-chlorophenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119560247
N-[1-[4-(4-chlorophenyl)sulfanylbutanoyl]piperidin-4-yl]benzamide
CID 24575407
4-(4-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylbutan-1-one
CID 60629339
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
1-[2-(hydroxymethyl)morpholin-4-yl]-4-phenylsulfanylbutan-1-one
CID 81208853
4-(4-chlorophenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)butan-1-one
CID 114680023
3-phenylsulfanyl-1-(4-thiophen-3-ylpiperidin-1-yl)propan-1-one
CID 71786987
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-phenylsulfanylethanone
CID 2355289

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one (CID 97092460) is 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one is C[C@H]1CCCN1C1CCN(C(=O)CCCSc2ccccc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one?
The InChIKey is UCMHGOGSQWASAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2OS/c1-17-7-5-13-22(17)18-11-14-21(15-12-18)20(23)10-6-16-24-19-8-3-2-4-9-19/h2-4,8-9,17-18H,5-7,10-16H2,1H3/t17-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one?
1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one has a molecular weight of 346.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-methylpyrrolidin-1-yl]piperidin-1-yl]-4-phenylsulfanylbutan-1-one is sourced from PubChem (CID 97092460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).