2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide

C23H23ClN6O2S — CID 67159986

IUPAC2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2nccc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C23H23ClN6O2S/c1-16(31)29-11-13-30(14-12-29)23-26-10-8-19(28-23)15-33-22-20(3-2-9-25-22)21(32)27-18-6-4-17(24)5-7-18/h2-10H,11-15H2,1H3,(H,27,32)
InChIKeyNSNJUYCGGGBVOS-UHFFFAOYSA-N
MW483.00 g/mol
LogP3.74
Rot. Bonds6

About 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide

2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide (PubChem CID 67159986) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 g/mol. Its IUPAC name is 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
PubChem CID67159986
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
IUPAC Name2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide
SMILESCC(=O)N1CCN(c2nccc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C23H23ClN6O2S/c1-16(31)29-11-13-30(14-12-29)23-26-10-8-19(28-23)15-33-22-20(3-2-9-25-22)21(32)27-18-6-4-17(24)5-7-18/h2-10H,11-15H2,1H3,(H,27,32)
InChIKeyNSNJUYCGGGBVOS-UHFFFAOYSA-N
XLogP3.74
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide (CID 67159986) is 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide is CC(=O)N1CCN(c2nccc(CSc3ncccc3C(=O)Nc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide?
The InChIKey is NSNJUYCGGGBVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-16(31)29-11-13-30(14-12-29)23-26-10-8-19(28-23)15-33-22-20(3-2-9-25-22)21(32)27-18-6-4-17(24)5-7-18/h2-10H,11-15H2,1H3,(H,27,32).
What are the key properties of 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide?
2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide has a molecular weight of 483.00 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-acetylpiperazin-1-yl)pyrimidin-4-yl]methylsulfanyl]-N-(4-chlorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 67159986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).