(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H29N3O6S — CID 90521658

IUPAC(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29N3O6S/c1-30-20-13-18(14-21(31-2)23(20)32-3)6-7-22(27)25-15-17-8-11-26(12-9-17)33(28,29)19-5-4-10-24-16-19/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3,(H,25,27)/b7-6+
InChIKeyXSDUJFJECXGMQN-VOTSOKGWSA-N
MW475.57 g/mol
LogP2.34
Rot. Bonds9

About (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 90521658) has the molecular formula C23H29N3O6S and a molecular weight of 475.57 g/mol. Its IUPAC name is (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID90521658
Molecular FormulaC23H29N3O6S
Molecular Weight475.57 g/mol
Exact Mass475.18
IUPAC Name(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29N3O6S/c1-30-20-13-18(14-21(31-2)23(20)32-3)6-7-22(27)25-15-17-8-11-26(12-9-17)33(28,29)19-5-4-10-24-16-19/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3,(H,25,27)/b7-6+
InChIKeyXSDUJFJECXGMQN-VOTSOKGWSA-N
XLogP2.34
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pent-4-enamide
CID 90521514
N-propyl-N'-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521045
N-(cyclobutylmethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 38653049
N'-tert-butyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521047
1-(3,5-dimethylphenyl)-3-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]urea
CID 90521683
4-methoxy-3-methyl-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]benzenesulfonamide
CID 90521254
N'-(3,5-dimethylphenyl)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]oxamide
CID 90521064
(E)-3-(3,4-dimethoxyphenyl)-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]prop-2-enamide
CID 121109116
2,5-dichloro-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]benzamide
CID 90521613
(E)-3-(3-methoxyphenyl)-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
CID 108924817
(E)-N-[4-[(2R)-2-pyridin-3-ylpiperidin-1-yl]sulfonylphenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 98142076

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 90521658) is (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NCC2CCN(S(=O)(=O)c3cccnc3)CC2)cc(OC)c1OC.
What is the InChIKey of (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is XSDUJFJECXGMQN-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H29N3O6S/c1-30-20-13-18(14-21(31-2)23(20)32-3)6-7-22(27)25-15-17-8-11-26(12-9-17)33(28,29)19-5-4-10-24-16-19/h4-7,10,13-14,16-17H,8-9,11-12,15H2,1-3H3,(H,25,27)/b7-6+.
What are the key properties of (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 475.57 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 90521658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).