1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

C18H21BrN2O3S3 — CID 55372586

IUPAC1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H21BrN2O3S3/c1-2-9-20(13-15-4-3-12-25-15)18(22)14-7-10-21(11-8-14)27(23,24)17-6-5-16(19)26-17/h2-6,12,14H,1,7-11,13H2
InChIKeyBZWJNIJKQRCWLQ-UHFFFAOYSA-N
MW489.48 g/mol
LogP4.19
Rot. Bonds7

About 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide

1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 55372586) has the molecular formula C18H21BrN2O3S3 and a molecular weight of 489.48 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
PubChem CID55372586
Molecular FormulaC18H21BrN2O3S3
Molecular Weight489.48 g/mol
Exact Mass487.99
IUPAC Name1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
SMILESC=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C18H21BrN2O3S3/c1-2-9-20(13-15-4-3-12-25-15)18(22)14-7-10-21(11-8-14)27(23,24)17-6-5-16(19)26-17/h2-6,12,14H,1,7-11,13H2
InChIKeyBZWJNIJKQRCWLQ-UHFFFAOYSA-N
XLogP4.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119271491
N-benzyl-1-(5-bromothiophen-2-yl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 112760133
N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 55389188
N-methyl-1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 86984231
1-(5-bromothiophen-2-yl)sulfonyl-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 39753135
1-(5-bromothiophen-2-yl)sulfonyl-N-(2-thiophen-2-ylethyl)piperidine-3-carboxamide
CID 24654701
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 55360515
1-(5-bromothiophen-2-yl)sulfonyl-N-phenyl-N-propan-2-ylpiperidine-4-carboxamide
CID 55919570
2-[2-(hydroxymethyl)piperidin-1-yl]-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 60685130
1-[1-oxo-1-[prop-2-enyl(thiophen-2-ylmethyl)amino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907626
ethyl 1-(5-bromothiophen-2-yl)sulfonylpiperidine-4-carboxylate
CID 1006699
1-(2,2-dimethylpropanoyl)-N,N-bis(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 55436253

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide (CID 55372586) is 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is BZWJNIJKQRCWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3S3/c1-2-9-20(13-15-4-3-12-25-15)18(22)14-7-10-21(11-8-14)27(23,24)17-6-5-16(19)26-17/h2-6,12,14H,1,7-11,13H2.
What are the key properties of 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide?
1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 489.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 55372586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).