4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide

C22H34N4O2S — CID 3238328

IUPAC4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide
SMILESCSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H34N4O2S/c1-17-6-8-18(9-7-17)21(27)24-19(10-16-29-2)22(28)26-14-12-25(13-15-26)20-5-3-4-11-23-20/h3-5,11,17-19H,6-10,12-16H2,1-2H3,(H,24,27)
InChIKeyFUWCXWRBHYMAAP-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.79
Rot. Bonds7

About 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide

4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide (PubChem CID 3238328) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide
PubChem CID3238328
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide
SMILESCSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C22H34N4O2S/c1-17-6-8-18(9-7-17)21(27)24-19(10-16-29-2)22(28)26-14-12-25(13-15-26)20-5-3-4-11-23-20/h3-5,11,17-19H,6-10,12-16H2,1-2H3,(H,24,27)
InChIKeyFUWCXWRBHYMAAP-UHFFFAOYSA-N
XLogP2.79
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide (CID 3238328) is 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide is CSCCC(NC(=O)C1CCC(C)CC1)C(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is FUWCXWRBHYMAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-17-6-8-18(9-7-17)21(27)24-19(10-16-29-2)22(28)26-14-12-25(13-15-26)20-5-3-4-11-23-20/h3-5,11,17-19H,6-10,12-16H2,1-2H3,(H,24,27).
What are the key properties of 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide?
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 418.61 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)butan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 3238328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).