1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide

C26H32BrN3O5S2 — CID 166751340

IUPAC1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide
SMILESCOCCCN(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)C3=CC[C@@H](Br)S3)CC2)c2cccc(C=O)c12
InChIInChI=1S/C26H32BrN3O5S2/c1-29(13-4-16-35-2)22-8-7-21(20-6-3-5-19(17-31)25(20)22)28-26(32)18-11-14-30(15-12-18)37(33,34)24-10-9-23(27)36-24/h3,5-8,10,17-18,23H,4,9,11-16H2,1-2H3,(H,28,32)/t23-/m0/s1
InChIKeyWTGOWTSFEQRQCJ-QHCPKHFHSA-N
MW610.60 g/mol
LogP4.80
Rot. Bonds10

About 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide

1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide (PubChem CID 166751340) has the molecular formula C26H32BrN3O5S2 and a molecular weight of 610.60 g/mol. Its IUPAC name is 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide
PubChem CID166751340
Molecular FormulaC26H32BrN3O5S2
Molecular Weight610.60 g/mol
Exact Mass609.10
IUPAC Name1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide
SMILESCOCCCN(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)C3=CC[C@@H](Br)S3)CC2)c2cccc(C=O)c12
InChIInChI=1S/C26H32BrN3O5S2/c1-29(13-4-16-35-2)22-8-7-21(20-6-3-5-19(17-31)25(20)22)28-26(32)18-11-14-30(15-12-18)37(33,34)24-10-9-23(27)36-24/h3,5-8,10,17-18,23H,4,9,11-16H2,1-2H3,(H,28,32)/t23-/m0/s1
InChIKeyWTGOWTSFEQRQCJ-QHCPKHFHSA-N
XLogP4.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.60
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetamidophenyl)sulfonyl-N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
CID 166751072
1-(1-benzothiophen-3-ylsulfonyl)-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-4-carboxamide
CID 166751261
N-(4-methoxynaphthalen-1-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828633
1-(4-fluorophenyl)sulfonyl-N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]piperidine-3-carboxamide
CID 166950150
N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]piperidine-2-carboxamide
CID 166751295
N-naphthalen-1-yl-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26087240
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16935221
N-[5-formyl-4-(3-methoxypropylamino)naphthalen-1-yl]-1-(2-oxochromen-6-yl)sulfanylpiperidine-3-carboxamide
CID 166751161
1-(2-fluorophenyl)sulfonyl-N-naphthalen-1-ylpiperidine-4-carboxamide
CID 26688330
1-(4-bromophenyl)sulfonyl-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 2295277
N-[1-(3-methoxypropyl)-2-oxobenzo[cd]indol-6-yl]-1-quinolin-8-ylsulfonylpiperidine-3-carboxamide
CID 162699196
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide (CID 166751340) is 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide is COCCCN(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)C3=CC[C@@H](Br)S3)CC2)c2cccc(C=O)c12.
What is the InChIKey of 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide?
The InChIKey is WTGOWTSFEQRQCJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32BrN3O5S2/c1-29(13-4-16-35-2)22-8-7-21(20-6-3-5-19(17-31)25(20)22)28-26(32)18-11-14-30(15-12-18)37(33,34)24-10-9-23(27)36-24/h3,5-8,10,17-18,23H,4,9,11-16H2,1-2H3,(H,28,32)/t23-/m0/s1.
What are the key properties of 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide?
1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide has a molecular weight of 610.60 g/mol, XLogP of 4.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-bromo-2,3-dihydrothiophen-5-yl]sulfonyl]-N-[5-formyl-4-[3-methoxypropyl(methyl)amino]naphthalen-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 166751340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).