(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C25H29N5O4S — CID 26831243

IUPAC(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H29N5O4S/c1-2-34-23-13-11-21(17-24(23)35(32,33)30-15-7-4-8-16-30)26-25(31)14-12-22-19-29(28-27-22)18-20-9-5-3-6-10-20/h3,5-6,9-14,17,19H,2,4,7-8,15-16,18H2,1H3,(H,26,31)/b14-12+
InChIKeyLOGSENNQHLWGQV-WYMLVPIESA-N
MW495.61 g/mol
LogP3.55
Rot. Bonds9

About (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 26831243) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID26831243
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H29N5O4S/c1-2-34-23-13-11-21(17-24(23)35(32,33)30-15-7-4-8-16-30)26-25(31)14-12-22-19-29(28-27-22)18-20-9-5-3-6-10-20/h3,5-6,9-14,17,19H,2,4,7-8,15-16,18H2,1H3,(H,26,31)/b14-12+
InChIKeyLOGSENNQHLWGQV-WYMLVPIESA-N
XLogP3.55
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 9070523
(E)-3-(1-benzyltriazol-4-yl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 9072731
(E)-3-(1-benzyltriazol-4-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 26691052
(E)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-(1,3-thiazol-2-yl)prop-2-enamide
CID 55819738
(E)-3-(1-benzyltriazol-4-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072642
(E)-3-(1-benzyltriazol-4-yl)-N-(4-methylphenyl)prop-2-enamide
CID 9071736
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-2-phenylmethoxypyridine-4-carboxamide
CID 55996590
(E)-3-(1-benzyltriazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217320
(E)-3-(1-benzyltriazol-4-yl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 26688818
(E)-3-(1-benzyltriazol-4-yl)-N-[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]prop-2-enamide
CID 24525550
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-2-phenyl-1,3-thiazole-4-carboxamide
CID 46823541
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-1-phenylpyrazole-3-carboxamide
CID 39932948

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 26831243) is (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nn2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is LOGSENNQHLWGQV-WYMLVPIESA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-2-34-23-13-11-21(17-24(23)35(32,33)30-15-7-4-8-16-30)26-25(31)14-12-22-19-29(28-27-22)18-20-9-5-3-6-10-20/h3,5-6,9-14,17,19H,2,4,7-8,15-16,18H2,1H3,(H,26,31)/b14-12+.
What are the key properties of (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 495.61 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyltriazol-4-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 26831243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).