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

C23H27N5O3S2 — CID 55518557

IUPAC3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C23H27N5O3S2/c1-17-7-5-8-18(15-17)22-25-26-23(32)28(22)14-11-21(29)24-19-9-6-10-20(16-19)33(30,31)27-12-3-2-4-13-27/h5-10,15-16H,2-4,11-14H2,1H3,(H,24,29)(H,26,32)
InChIKeyADKMMDVLZLRNKA-UHFFFAOYSA-N
MW485.64 g/mol
LogP4.12
Rot. Bonds7

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

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide (PubChem CID 55518557) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
PubChem CID55518557
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C23H27N5O3S2/c1-17-7-5-8-18(15-17)22-25-26-23(32)28(22)14-11-21(29)24-19-9-6-10-20(16-19)33(30,31)27-12-3-2-4-13-27/h5-10,15-16H,2-4,11-14H2,1H3,(H,24,29)(H,26,32)
InChIKeyADKMMDVLZLRNKA-UHFFFAOYSA-N
XLogP4.12
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.12
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

3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 78843642
N-(4-ethylphenyl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 17394622
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[2-(piperidine-1-carbonyl)phenyl]propanamide
CID 78837274
N-(1H-indazol-5-yl)-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 55523782
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-propan-2-ylpropanamide
CID 27648229
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
CID 55976240
N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 8883555
2-(3-methylphenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9415053
3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]propanamide
CID 42279692
2-ethoxy-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 35728244
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926182
4-(2,5-dimethylphenyl)-4-oxo-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9415015

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide (CID 55518557) is 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide is Cc1cccc(-c2n[nH]c(=S)n2CCC(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)c1.
What is the InChIKey of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is ADKMMDVLZLRNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-17-7-5-8-18(15-17)22-25-26-23(32)28(22)14-11-21(29)24-19-9-6-10-20(16-19)33(30,31)27-12-3-2-4-13-27/h5-10,15-16H,2-4,11-14H2,1H3,(H,24,29)(H,26,32).
What are the key properties of 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide?
3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 485.64 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(3-piperidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 55518557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).