3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

C17H26N4OS — CID 45235057

IUPAC3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H26N4OS/c1-23-12-6-16(22)21-11-5-15(13-21)14-3-9-20(10-4-14)17-18-7-2-8-19-17/h2,7-8,14-15H,3-6,9-13H2,1H3
InChIKeyLIMVUIPEIASWDT-UHFFFAOYSA-N
MW334.49 g/mol
LogP2.29
Rot. Bonds5

About 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one

3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 45235057) has the molecular formula C17H26N4OS and a molecular weight of 334.49 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID45235057
Molecular FormulaC17H26N4OS
Molecular Weight334.49 g/mol
Exact Mass334.18
IUPAC Name3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one
SMILESCSCCC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1
InChIInChI=1S/C17H26N4OS/c1-23-12-6-16(22)21-11-5-15(13-21)14-3-9-20(10-4-14)17-18-7-2-8-19-17/h2,7-8,14-15H,3-6,9-13H2,1H3
InChIKeyLIMVUIPEIASWDT-UHFFFAOYSA-N
XLogP2.29
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one (CID 45235057) is 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is CSCCC(=O)N1CCC(C2CCN(c3ncccn3)CC2)C1.
What is the InChIKey of 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LIMVUIPEIASWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS/c1-23-12-6-16(22)21-11-5-15(13-21)14-3-9-20(10-4-14)17-18-7-2-8-19-17/h2,7-8,14-15H,3-6,9-13H2,1H3.
What are the key properties of 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one?
3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 334.49 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[3-(1-pyrimidin-2-ylpiperidin-4-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 45235057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).