(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide

C20H23N3O3S — CID 49056995

IUPAC(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(7-6-16-3-1-4-18(13-16)23(25)26)21-14-17-8-10-22(11-9-17)15-19-5-2-12-27-19/h1-7,12-13,17H,8-11,14-15H2,(H,21,24)/b7-6+
InChIKeyWGDFMWZCGGDVQH-VOTSOKGWSA-N
MW385.49 g/mol
LogP3.70
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 49056995) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
PubChem CID49056995
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCN(Cc2cccs2)CC1
InChIInChI=1S/C20H23N3O3S/c24-20(7-6-16-3-1-4-18(13-16)23(25)26)21-14-17-8-10-22(11-9-17)15-19-5-2-12-27-19/h1-7,12-13,17H,8-11,14-15H2,(H,21,24)/b7-6+
InChIKeyWGDFMWZCGGDVQH-VOTSOKGWSA-N
XLogP3.70
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 56784248
(Z)-3-cyclopropyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]but-2-enamide
CID 49056027
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
2-amino-4-hydroxy-5-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 99785377
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865422
3-(3-nitrophenyl)-N-[5-(thiophen-2-ylmethyl)-1,3,4-oxadiazol-2-yl]prop-2-enamide
CID 75272819
4-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pentanamide
CID 49056824
3-thiophen-2-yl-N-[[1-(thiophen-3-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide
CID 71961623
2-cyclopentyloxy-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 49056121
(E)-N-[(3-bromothiophen-2-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 78985779
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
(Z)-3-(3-nitrophenyl)-N-[4-[[4-[[(Z)-3-(3-nitrophenyl)prop-2-enoyl]amino]cyclohexyl]methyl]cyclohexyl]prop-2-enamide
CID 99060409

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide (CID 49056995) is (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC1CCN(Cc2cccs2)CC1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide?
The InChIKey is WGDFMWZCGGDVQH-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-20(7-6-16-3-1-4-18(13-16)23(25)26)21-14-17-8-10-22(11-9-17)15-19-5-2-12-27-19/h1-7,12-13,17H,8-11,14-15H2,(H,21,24)/b7-6+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 385.49 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 49056995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).