3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide

C23H27N5O2S — CID 78838665

IUPAC3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-30-18-11-9-17(10-12-18)22-25-26-23(31)28(22)16-13-21(29)24-19-7-3-4-8-20(19)27-14-5-2-6-15-27/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,24,29)(H,26,31)
InChIKeyYGHVUDBJPXYIMC-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.64
Rot. Bonds7

About 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide

3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide (PubChem CID 78838665) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide
PubChem CID78838665
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide
SMILESCOc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-30-18-11-9-17(10-12-18)22-25-26-23(31)28(22)16-13-21(29)24-19-7-3-4-8-20(19)27-14-5-2-6-15-27/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,24,29)(H,26,31)
InChIKeyYGHVUDBJPXYIMC-UHFFFAOYSA-N
XLogP4.64
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 27228950
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-phenoxyphenyl)propanamide
CID 27259219
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-quinolin-5-ylpropanamide
CID 78821919
N-(2-hydroxyphenyl)-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17414964
N-cyclohexyl-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 7614526
N-(2-fluoro-5-methylphenyl)-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 78838558
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 30477383
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 35019090
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 78837274
N-methyl-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 55415811
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]propanamide
CID 60518372
N-[[2-(ethoxymethyl)phenyl]methyl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 37398376

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide (CID 78838665) is 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide is COc1ccc(-c2n[nH]c(=S)n2CCC(=O)Nc2ccccc2N2CCCCC2)cc1.
What is the InChIKey of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide?
The InChIKey is YGHVUDBJPXYIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-30-18-11-9-17(10-12-18)22-25-26-23(31)28(22)16-13-21(29)24-19-7-3-4-8-20(19)27-14-5-2-6-15-27/h3-4,7-12H,2,5-6,13-16H2,1H3,(H,24,29)(H,26,31).
What are the key properties of 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide?
3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide has a molecular weight of 437.57 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(2-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 78838665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).