1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide

C19H19BrN2O2S — CID 74675313

IUPAC1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)C(=Cc2ccc(Br)cc2)c2cccs2)CC1
InChIInChI=1S/C19H19BrN2O2S/c20-15-5-3-13(4-6-15)12-16(17-2-1-11-25-17)19(24)22-9-7-14(8-10-22)18(21)23/h1-6,11-12,14H,7-10H2,(H2,21,23)
InChIKeyBQELEDRTTVJANW-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.78
Rot. Bonds4

About 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide

1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 74675313) has the molecular formula C19H19BrN2O2S and a molecular weight of 419.34 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID74675313
Molecular FormulaC19H19BrN2O2S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C(=O)C(=Cc2ccc(Br)cc2)c2cccs2)CC1
InChIInChI=1S/C19H19BrN2O2S/c20-15-5-3-13(4-6-15)12-16(17-2-1-11-25-17)19(24)22-9-7-14(8-10-22)18(21)23/h1-6,11-12,14H,7-10H2,(H2,21,23)
InChIKeyBQELEDRTTVJANW-UHFFFAOYSA-N
XLogP3.78
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 750217
1-[1-[(Z)-3-phenyl-2-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]pyrrolidine-2-carboxamide
CID 166197529
(Z)-1-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)-2-thiophen-2-ylprop-2-en-1-one
CID 24669731
1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide
CID 51163837
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 1128210
[1-(cyclobutanecarbonyl)piperidin-4-yl]-thiophen-2-ylmethanone
CID 110394397
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
(3R)-2-[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39964905
3-(3-methylphenyl)-1-(3-methylpiperidin-1-yl)-2-thiophen-2-ylprop-2-en-1-one
CID 74652739
1-(4-bromothiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 56820615
N-(4-bromophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946615
1-N-[(R)-cyclopentyl(thiophen-2-yl)methyl]piperidine-1,4-dicarboxamide
CID 94175624

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide (CID 74675313) is 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide is NC(=O)C1CCN(C(=O)C(=Cc2ccc(Br)cc2)c2cccs2)CC1.
What is the InChIKey of 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is BQELEDRTTVJANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S/c20-15-5-3-13(4-6-15)12-16(17-2-1-11-25-17)19(24)22-9-7-14(8-10-22)18(21)23/h1-6,11-12,14H,7-10H2,(H2,21,23).
What are the key properties of 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide?
1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 419.34 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-2-thiophen-2-ylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 74675313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).