[4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C24H31N3OS — CID 15950940

IUPAC[4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(SCCCc2cccnc2)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C24H31N3OS/c28-24(27-16-4-8-22(27)19-26-14-1-2-15-26)21-9-11-23(12-10-21)29-17-5-7-20-6-3-13-25-18-20/h3,6,9-13,18,22H,1-2,4-5,7-8,14-17,19H2
InChIKeyWHRGTGFXFKUXOK-UHFFFAOYSA-N
MW409.60 g/mol
LogP4.51
Rot. Bonds8

About [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 15950940) has the molecular formula C24H31N3OS and a molecular weight of 409.60 g/mol. Its IUPAC name is [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID15950940
Molecular FormulaC24H31N3OS
Molecular Weight409.60 g/mol
Exact Mass409.22
IUPAC Name[4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(SCCCc2cccnc2)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C24H31N3OS/c28-24(27-16-4-8-22(27)19-26-14-1-2-15-26)21-9-11-23(12-10-21)29-17-5-7-20-6-3-13-25-18-20/h3,6,9-13,18,22H,1-2,4-5,7-8,14-17,19H2
InChIKeyWHRGTGFXFKUXOK-UHFFFAOYSA-N
XLogP4.51
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-pyridin-4-ylsulfanylphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 67180122
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CID 11965048
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
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(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
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[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
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[4-[2-(benzylamino)ethyl]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
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[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
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[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
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Frequently Asked Questions

What is the IUPAC name of [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 15950940) is [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(SCCCc2cccnc2)cc1)N1CCCC1CN1CCCC1.
What is the InChIKey of [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is WHRGTGFXFKUXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3OS/c28-24(27-16-4-8-22(27)19-26-14-1-2-15-26)21-9-11-23(12-10-21)29-17-5-7-20-6-3-13-25-18-20/h3,6,9-13,18,22H,1-2,4-5,7-8,14-17,19H2.
What are the key properties of [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 409.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-pyridin-3-ylpropylsulfanyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 15950940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).