1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

C18H25BrN2O3S — CID 78871223

IUPAC1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)C=Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H25BrN2O3S/c1-2-24-13-3-10-20-18(23)14-8-11-21(12-9-14)17(22)7-5-15-4-6-16(19)25-15/h4-7,14H,2-3,8-13H2,1H3,(H,20,23)
InChIKeyQDQBUVRBMZUSOW-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.31
Rot. Bonds8

About 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide

1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (PubChem CID 78871223) has the molecular formula C18H25BrN2O3S and a molecular weight of 429.38 g/mol. Its IUPAC name is 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
PubChem CID78871223
Molecular FormulaC18H25BrN2O3S
Molecular Weight429.38 g/mol
Exact Mass428.08
IUPAC Name1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
SMILESCCOCCCNC(=O)C1CCN(C(=O)C=Cc2ccc(Br)s2)CC1
InChIInChI=1S/C18H25BrN2O3S/c1-2-24-13-3-10-20-18(23)14-8-11-21(12-9-14)17(22)7-5-15-4-6-16(19)25-15/h4-7,14H,2-3,8-13H2,1H3,(H,20,23)
InChIKeyQDQBUVRBMZUSOW-UHFFFAOYSA-N
XLogP3.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 78871291
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-ethoxyethyl)piperidine-4-carboxamide
CID 78903052
1-[3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]-N-pentylpiperidine-4-carboxamide
CID 55962797
2-[4-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]piperazin-1-yl]-N-propylacetamide
CID 134014589
4-N-(3-ethoxypropyl)-1-N-(4-methylphenyl)piperidine-1,4-dicarboxamide
CID 651583
1-(5-amino-2-methylbenzoyl)-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 120622057
N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55802011
N-(3-ethoxypropyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine-4-carboxamide
CID 86982203
1-N-(2,6-dimethylphenyl)-4-N-(3-ethoxypropyl)piperidine-1,4-dicarboxamide
CID 86987351
1-N-(4-tert-butylphenyl)-4-N-(3-ethoxypropyl)piperidine-1,4-dicarboxamide
CID 86986547
4-[[[4-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019796
(E)-3-(5-bromothiophen-2-yl)-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 7481140

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide (CID 78871223) is 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is CCOCCCNC(=O)C1CCN(C(=O)C=Cc2ccc(Br)s2)CC1.
What is the InChIKey of 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
The InChIKey is QDQBUVRBMZUSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O3S/c1-2-24-13-3-10-20-18(23)14-8-11-21(12-9-14)17(22)7-5-15-4-6-16(19)25-15/h4-7,14H,2-3,8-13H2,1H3,(H,20,23).
What are the key properties of 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide?
1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide has a molecular weight of 429.38 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-bromothiophen-2-yl)prop-2-enoyl]-N-(3-ethoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 78871223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).