1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

C22H24N4O3S2 — CID 25475346

IUPAC1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCn3c(-c4cccs4)n[nH]c3=S)CC2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-29-17-6-4-15(5-7-17)20(28)16-8-11-25(12-9-16)19(27)10-13-26-21(23-24-22(26)30)18-3-2-14-31-18/h2-7,14,16H,8-13H2,1H3,(H,24,30)
InChIKeyQUZAQDUJAOIWAY-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.19
Rot. Bonds7

About 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one

1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (PubChem CID 25475346) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
PubChem CID25475346
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC Name1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
SMILESCOc1ccc(C(=O)C2CCN(C(=O)CCn3c(-c4cccs4)n[nH]c3=S)CC2)cc1
InChIInChI=1S/C22H24N4O3S2/c1-29-17-6-4-15(5-7-17)20(28)16-8-11-25(12-9-16)19(27)10-13-26-21(23-24-22(26)30)18-3-2-14-31-18/h2-7,14,16H,8-13H2,1H3,(H,24,30)
InChIKeyQUZAQDUJAOIWAY-UHFFFAOYSA-N
XLogP4.19
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.19
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

1-[4-[2-[ethyl(2-methylpropyl)amino]ethyl]piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 75442075
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 43017400
N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 78816978
N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 55945323
N-cyclohexyl-N-methyl-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 29263320
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 134056996
N-[(1S,2R)-2-methoxycyclopentyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
CID 99716987
1-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propan-1-one
CID 55859583
(4-methoxyphenyl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 25474112
1-[4-(3-nitrophenyl)piperazin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 55848573
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one
CID 16574369
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 41307378

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one (CID 25475346) is 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is COc1ccc(C(=O)C2CCN(C(=O)CCn3c(-c4cccs4)n[nH]c3=S)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
The InChIKey is QUZAQDUJAOIWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-29-17-6-4-15(5-7-17)20(28)16-8-11-25(12-9-16)19(27)10-13-26-21(23-24-22(26)30)18-3-2-14-31-18/h2-7,14,16H,8-13H2,1H3,(H,24,30).
What are the key properties of 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one?
1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one has a molecular weight of 456.59 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxybenzoyl)piperidin-1-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propan-1-one is sourced from PubChem (CID 25475346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).