[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone

C20H26N2OS — CID 71993968

IUPAC[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
SMILESC#CCN1CCC(C(=O)N2CCC(CSc3ccccc3)C2)CC1
InChIInChI=1S/C20H26N2OS/c1-2-11-21-12-9-18(10-13-21)20(23)22-14-8-17(15-22)16-24-19-6-4-3-5-7-19/h1,3-7,17-18H,8-16H2
InChIKeyFNVIUIBIUSGESP-UHFFFAOYSA-N
MW342.51 g/mol
LogP2.97
Rot. Bonds5

About [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone

[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone (PubChem CID 71993968) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
PubChem CID71993968
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
SMILESC#CCN1CCC(C(=O)N2CCC(CSc3ccccc3)C2)CC1
InChIInChI=1S/C20H26N2OS/c1-2-11-21-12-9-18(10-13-21)20(23)22-14-8-17(15-22)16-24-19-6-4-3-5-7-19/h1,3-7,17-18H,8-16H2
InChIKeyFNVIUIBIUSGESP-UHFFFAOYSA-N
XLogP2.97
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclopropyl-[3-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672442
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
1-[2-oxo-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]pyridin-2-one
CID 71993940
N-(4-hydroxycyclohexyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 111470923
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119139486
ethyl 4-(phenylsulfanylmethyl)piperidine-1-carboxylate
CID 110672480
1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438

Frequently Asked Questions

What is the IUPAC name of [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The IUPAC name of [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone (CID 71993968) is [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone.
What is the SMILES notation for [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The canonical SMILES for [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone is C#CCN1CCC(C(=O)N2CCC(CSc3ccccc3)C2)CC1.
What is the InChIKey of [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
The InChIKey is FNVIUIBIUSGESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-2-11-21-12-9-18(10-13-21)20(23)22-14-8-17(15-22)16-24-19-6-4-3-5-7-19/h1,3-7,17-18H,8-16H2.
What are the key properties of [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone?
[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone has a molecular weight of 342.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone is sourced from PubChem (CID 71993968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).