2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine

C18H28N4S — CID 45228430

IUPAC2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESc1cnc(N2CCC(C3CCN(C4CCSCC4)C3)CC2)nc1
InChIInChI=1S/C18H28N4S/c1-7-19-18(20-8-1)21-9-2-15(3-10-21)16-4-11-22(14-16)17-5-12-23-13-6-17/h1,7-8,15-17H,2-6,9-14H2
InChIKeyTZIDOJXHOWPSKM-UHFFFAOYSA-N
MW332.52 g/mol
LogP2.91
Rot. Bonds3

About 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine

2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine (PubChem CID 45228430) has the molecular formula C18H28N4S and a molecular weight of 332.52 g/mol. Its IUPAC name is 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
PubChem CID45228430
Molecular FormulaC18H28N4S
Molecular Weight332.52 g/mol
Exact Mass332.20
IUPAC Name2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine
SMILESc1cnc(N2CCC(C3CCN(C4CCSCC4)C3)CC2)nc1
InChIInChI=1S/C18H28N4S/c1-7-19-18(20-8-1)21-9-2-15(3-10-21)16-4-11-22(14-16)17-5-12-23-13-6-17/h1,7-8,15-17H,2-6,9-14H2
InChIKeyTZIDOJXHOWPSKM-UHFFFAOYSA-N
XLogP2.91
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine (CID 45228430) is 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine is c1cnc(N2CCC(C3CCN(C4CCSCC4)C3)CC2)nc1.
What is the InChIKey of 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
The InChIKey is TZIDOJXHOWPSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4S/c1-7-19-18(20-8-1)21-9-2-15(3-10-21)16-4-11-22(14-16)17-5-12-23-13-6-17/h1,7-8,15-17H,2-6,9-14H2.
What are the key properties of 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine?
2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine has a molecular weight of 332.52 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(thian-4-yl)pyrrolidin-3-yl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 45228430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).