2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide

C20H30N6OS — CID 24505272

IUPAC2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nc(N2CCCCC2)n(-c2ccccc2)c1=S
InChIInChI=1S/C20H30N6OS/c1-3-12-21-18(27)15-23(2)16-25-20(28)26(17-10-6-4-7-11-17)19(22-25)24-13-8-5-9-14-24/h4,6-7,10-11H,3,5,8-9,12-16H2,1-2H3,(H,21,27)
InChIKeyMMMCXKVKMFIHRP-UHFFFAOYSA-N
MW402.57 g/mol
LogP2.81
Rot. Bonds8

About 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide

2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide (PubChem CID 24505272) has the molecular formula C20H30N6OS and a molecular weight of 402.57 g/mol. Its IUPAC name is 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide
PubChem CID24505272
Molecular FormulaC20H30N6OS
Molecular Weight402.57 g/mol
Exact Mass402.22
IUPAC Name2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide
SMILESCCCNC(=O)CN(C)Cn1nc(N2CCCCC2)n(-c2ccccc2)c1=S
InChIInChI=1S/C20H30N6OS/c1-3-12-21-18(27)15-23(2)16-25-20(28)26(17-10-6-4-7-11-17)19(22-25)24-13-8-5-9-14-24/h4,6-7,10-11H,3,5,8-9,12-16H2,1-2H3,(H,21,27)
InChIKeyMMMCXKVKMFIHRP-UHFFFAOYSA-N
XLogP2.81
TPSA58.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2,6-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]-N-propylacetamide
CID 9244153
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302735
2-[[4-(furan-2-ylmethyl)-3-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propylacetamide
CID 24587345
2-[[6-(diethylsulfamoyl)-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl]methyl-methylamino]-N-propylacetamide
CID 24587344
2-[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]-N-propylacetamide
CID 8915077
N-(butylcarbamoyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24500102
2-[[4-[[benzhydryl(methyl)amino]methyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 17475911
2-[[cyclopropylmethyl(ethyl)amino]methyl]-4-(2-methoxyphenyl)-5-piperidin-1-yl-1,2,4-triazole-3-thione
CID 86940052
2-[methyl-(1-phenyltetrazol-5-yl)amino]-N-propylacetamide
CID 9195767
2-[(5-tert-butyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl-methylamino]-N-propylacetamide
CID 18167539
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[methyl-[[4-(3-methylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]amino]acetamide
CID 51960869
N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 60636554

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide?
The IUPAC name of 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide (CID 24505272) is 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide.
What is the SMILES notation for 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide?
The canonical SMILES for 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide is CCCNC(=O)CN(C)Cn1nc(N2CCCCC2)n(-c2ccccc2)c1=S.
What is the InChIKey of 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide?
The InChIKey is MMMCXKVKMFIHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6OS/c1-3-12-21-18(27)15-23(2)16-25-20(28)26(17-10-6-4-7-11-17)19(22-25)24-13-8-5-9-14-24/h4,6-7,10-11H,3,5,8-9,12-16H2,1-2H3,(H,21,27).
What are the key properties of 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide?
2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide has a molecular weight of 402.57 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-phenyl-3-piperidin-1-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]amino]-N-propylacetamide is sourced from PubChem (CID 24505272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).