N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide

C15H25N5O2S — CID 86891059

IUPACN-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide
SMILESCCC(=O)NC(CCSC)C(=O)N1CCCC(n2cncn2)C1
InChIInChI=1S/C15H25N5O2S/c1-3-14(21)18-13(6-8-23-2)15(22)19-7-4-5-12(9-19)20-11-16-10-17-20/h10-13H,3-9H2,1-2H3,(H,18,21)
InChIKeyYSAOMAHPBYLGJA-UHFFFAOYSA-N
MW339.47 g/mol
LogP1.09
Rot. Bonds7

About N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide

N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide (PubChem CID 86891059) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide
PubChem CID86891059
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide
SMILESCCC(=O)NC(CCSC)C(=O)N1CCCC(n2cncn2)C1
InChIInChI=1S/C15H25N5O2S/c1-3-14(21)18-13(6-8-23-2)15(22)19-7-4-5-12(9-19)20-11-16-10-17-20/h10-13H,3-9H2,1-2H3,(H,18,21)
InChIKeyYSAOMAHPBYLGJA-UHFFFAOYSA-N
XLogP1.09
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-methylpiperidin-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 45823979
N-(2-piperidin-1-ylethyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 45893430
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-propylsulfanylacetamide
CID 53574274
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 71898049
N-(2-acetamidoethyl)-2-[2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 72043970
N-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-2-(propylthio)acetamide
CID 91832291
1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
CID 72901974
N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide
CID 91796403
(2S)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8207766
(2R)-1-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-2-carboxamide
CID 8207769
2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
CID 9379474
2-[4-[2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 9379475

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide (CID 86891059) is N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide is CCC(=O)NC(CCSC)C(=O)N1CCCC(n2cncn2)C1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide?
The InChIKey is YSAOMAHPBYLGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-3-14(21)18-13(6-8-23-2)15(22)19-7-4-5-12(9-19)20-11-16-10-17-20/h10-13H,3-9H2,1-2H3,(H,18,21).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide?
N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide has a molecular weight of 339.47 g/mol, XLogP of 1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 86891059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).