N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide

C23H29N5O2S — CID 55860180

IUPACN-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
SMILESCCn1c(-c2ccco2)nn(CN2CCC(NC(=O)CCc3ccccc3)CC2)c1=S
InChIInChI=1S/C23H29N5O2S/c1-2-27-22(20-9-6-16-30-20)25-28(23(27)31)17-26-14-12-19(13-15-26)24-21(29)11-10-18-7-4-3-5-8-18/h3-9,16,19H,2,10-15,17H2,1H3,(H,24,29)
InChIKeyPWAAARKNYMWUBC-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.86
Rot. Bonds8

About N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide

N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide (PubChem CID 55860180) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
PubChem CID55860180
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide
SMILESCCn1c(-c2ccco2)nn(CN2CCC(NC(=O)CCc3ccccc3)CC2)c1=S
InChIInChI=1S/C23H29N5O2S/c1-2-27-22(20-9-6-16-30-20)25-28(23(27)31)17-26-14-12-19(13-15-26)24-21(29)11-10-18-7-4-3-5-8-18/h3-9,16,19H,2,10-15,17H2,1H3,(H,24,29)
InChIKeyPWAAARKNYMWUBC-UHFFFAOYSA-N
XLogP3.86
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.86
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

N-[1-[[4-cyclohexyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]benzamide
CID 17479043
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone
CID 26036038
ethyl 4-[[3-(furan-2-yl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 1249849
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 18154917
N-(1-ethylpiperidin-4-yl)-4-phenylbutanamide
CID 17250229
4-benzyl-2-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 35931416
2-[4-[[3-(furan-2-yl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-1-yl]-N-propylacetamide
CID 24563540
N-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-4-yl]-3-phenylpropanamide
CID 55874101
N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(4-methoxyphenyl)propanamide
CID 18149409
azepan-1-yl-[1-[(4-ethyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 9320138
N-(1-ethylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 33220250
4-ethyl-2-[[2-(4-fluorophenyl)morpholin-4-yl]methyl]-5-(furan-2-yl)-1,2,4-triazole-3-thione
CID 134020098

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide?
The IUPAC name of N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide (CID 55860180) is N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide?
The canonical SMILES for N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide is CCn1c(-c2ccco2)nn(CN2CCC(NC(=O)CCc3ccccc3)CC2)c1=S.
What is the InChIKey of N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide?
The InChIKey is PWAAARKNYMWUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-2-27-22(20-9-6-16-30-20)25-28(23(27)31)17-26-14-12-19(13-15-26)24-21(29)11-10-18-7-4-3-5-8-18/h3-9,16,19H,2,10-15,17H2,1H3,(H,24,29).
What are the key properties of N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide?
N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide has a molecular weight of 439.59 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-3-phenylpropanamide is sourced from PubChem (CID 55860180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).