1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide

C16H18ClN5OS — CID 45275462

IUPAC1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide
SMILESCSc1ncc(-c2cncc(Cl)c2N2CCC(C(N)=O)CC2)cn1
InChIInChI=1S/C16H18ClN5OS/c1-24-16-20-6-11(7-21-16)12-8-19-9-13(17)14(12)22-4-2-10(3-5-22)15(18)23/h6-10H,2-5H2,1H3,(H2,18,23)
InChIKeySIIYHUWFVABOGN-UHFFFAOYSA-N
MW363.87 g/mol
LogP2.62
Rot. Bonds4

About 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide

1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide (PubChem CID 45275462) has the molecular formula C16H18ClN5OS and a molecular weight of 363.87 g/mol. Its IUPAC name is 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide
PubChem CID45275462
Molecular FormulaC16H18ClN5OS
Molecular Weight363.87 g/mol
Exact Mass363.09
IUPAC Name1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide
SMILESCSc1ncc(-c2cncc(Cl)c2N2CCC(C(N)=O)CC2)cn1
InChIInChI=1S/C16H18ClN5OS/c1-24-16-20-6-11(7-21-16)12-8-19-9-13(17)14(12)22-4-2-10(3-5-22)15(18)23/h6-10H,2-5H2,1H3,(H2,18,23)
InChIKeySIIYHUWFVABOGN-UHFFFAOYSA-N
XLogP2.62
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide (CID 45275462) is 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide is CSc1ncc(-c2cncc(Cl)c2N2CCC(C(N)=O)CC2)cn1.
What is the InChIKey of 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide?
The InChIKey is SIIYHUWFVABOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5OS/c1-24-16-20-6-11(7-21-16)12-8-19-9-13(17)14(12)22-4-2-10(3-5-22)15(18)23/h6-10H,2-5H2,1H3,(H2,18,23).
What are the key properties of 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide?
1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide has a molecular weight of 363.87 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(2-methylsulfanylpyrimidin-5-yl)-4-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 45275462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).