2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide

C20H20ClN5O3S — CID 38199247

IUPAC2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NC1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C20H20ClN5O3S/c21-15-3-1-13(2-4-15)18-23-24-20(30)26(18)11-17(27)22-16-5-8-25(9-6-16)19(28)14-7-10-29-12-14/h1-4,7,10,12,16H,5-6,8-9,11H2,(H,22,27)(H,24,30)
InChIKeyNZCXURGTHJARCH-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.28
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide

2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide (PubChem CID 38199247) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide
PubChem CID38199247
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide
SMILESO=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NC1CCN(C(=O)c2ccoc2)CC1
InChIInChI=1S/C20H20ClN5O3S/c21-15-3-1-13(2-4-15)18-23-24-20(30)26(18)11-17(27)22-16-5-8-25(9-6-16)19(28)14-7-10-29-12-14/h1-4,7,10,12,16H,5-6,8-9,11H2,(H,22,27)(H,24,30)
InChIKeyNZCXURGTHJARCH-UHFFFAOYSA-N
XLogP3.28
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.28
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-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24554314
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 55438106
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 38199173
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-(1-methylpiperidin-4-yl)acetamide
CID 30828683
1-(4-benzoylpiperazin-1-yl)-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
CID 24545123
N-[(3aR,4R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 99615266
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-ethoxyacetamide
CID 46540579
2-(2,5-dichlorophenoxy)-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide
CID 24660712
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 27670434
2-[4-[[2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetyl]amino]piperidin-1-yl]-N-phenylacetamide
CID 16613458
2-(2,6-dichlorophenyl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide
CID 38198477
2-(4-chlorophenyl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]quinoline-4-carboxamide
CID 46539989

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide (CID 38199247) is 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide is O=C(Cn1c(-c2ccc(Cl)cc2)n[nH]c1=S)NC1CCN(C(=O)c2ccoc2)CC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide?
The InChIKey is NZCXURGTHJARCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c21-15-3-1-13(2-4-15)18-23-24-20(30)26(18)11-17(27)22-16-5-8-25(9-6-16)19(28)14-7-10-29-12-14/h1-4,7,10,12,16H,5-6,8-9,11H2,(H,22,27)(H,24,30).
What are the key properties of 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide?
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide has a molecular weight of 445.93 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[1-(furan-3-carbonyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 38199247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).