1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide

C13H18N4O3S — CID 135413620

IUPAC1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C13H18N4O3S/c1-8-6-10(18)16-13(15-8)21-7-11(19)17-4-2-9(3-5-17)12(14)20/h6,9H,2-5,7H2,1H3,(H2,14,20)(H,15,16,18)
InChIKeyFTOLLINVRSCDQI-UHFFFAOYSA-N
MW310.38 g/mol
LogP-0.11
Rot. Bonds4

About 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide

1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide (PubChem CID 135413620) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide
PubChem CID135413620
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCC(C(N)=O)CC2)n1
InChIInChI=1S/C13H18N4O3S/c1-8-6-10(18)16-13(15-8)21-7-11(19)17-4-2-9(3-5-17)12(14)20/h6,9H,2-5,7H2,1H3,(H2,14,20)(H,15,16,18)
InChIKeyFTOLLINVRSCDQI-UHFFFAOYSA-N
XLogP-0.11
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide (CID 135413620) is 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide is Cc1cc(=O)[nH]c(SCC(=O)N2CCC(C(N)=O)CC2)n1.
What is the InChIKey of 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
The InChIKey is FTOLLINVRSCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8-6-10(18)16-13(15-8)21-7-11(19)17-4-2-9(3-5-17)12(14)20/h6,9H,2-5,7H2,1H3,(H2,14,20)(H,15,16,18).
What are the key properties of 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide?
1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide has a molecular weight of 310.38 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 135413620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).