4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one

C18H28N2OS — CID 75453689

IUPAC4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(Cc2ccncc2)C1
InChIInChI=1S/C18H28N2OS/c1-18(2,3)22-12-4-5-17(21)20-11-8-16(14-20)13-15-6-9-19-10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3
InChIKeyCQZDWRQVWKQZGS-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.78
Rot. Bonds6

About 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one

4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 75453689) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID75453689
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)(C)SCCCC(=O)N1CCC(Cc2ccncc2)C1
InChIInChI=1S/C18H28N2OS/c1-18(2,3)22-12-4-5-17(21)20-11-8-16(14-20)13-15-6-9-19-10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3
InChIKeyCQZDWRQVWKQZGS-UHFFFAOYSA-N
XLogP3.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one (CID 75453689) is 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one is CC(C)(C)SCCCC(=O)N1CCC(Cc2ccncc2)C1.
What is the InChIKey of 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is CQZDWRQVWKQZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-18(2,3)22-12-4-5-17(21)20-11-8-16(14-20)13-15-6-9-19-10-7-15/h6-7,9-10,16H,4-5,8,11-14H2,1-3H3.
What are the key properties of 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one?
4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 320.50 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-1-[3-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 75453689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).