hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate

C30H42BrN3O4S — CID 68614261

IUPAChexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C30H42BrN3O4S/c1-2-3-4-8-19-38-30(37)26(33-29(36)27-20-25(31)22-39-27)11-12-28(35)32-16-13-23-14-17-34(18-15-23)21-24-9-6-5-7-10-24/h5-7,9-10,20,22-23,26H,2-4,8,11-19,21H2,1H3,(H,32,35)(H,33,36)
InChIKeyRRISCGLVYBLGLP-UHFFFAOYSA-N
MW620.65 g/mol
LogP5.93
Rot. Bonds16

About hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate

hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate (PubChem CID 68614261) has the molecular formula C30H42BrN3O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namehexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
PubChem CID68614261
Molecular FormulaC30H42BrN3O4S
Molecular Weight620.65 g/mol
Exact Mass619.21
IUPAC Namehexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C30H42BrN3O4S/c1-2-3-4-8-19-38-30(37)26(33-29(36)27-20-25(31)22-39-27)11-12-28(35)32-16-13-23-14-17-34(18-15-23)21-24-9-6-5-7-10-24/h5-7,9-10,20,22-23,26H,2-4,8,11-19,21H2,1H3,(H,32,35)(H,33,36)
InChIKeyRRISCGLVYBLGLP-UHFFFAOYSA-N
XLogP5.93
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate with MolForge

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Related Compounds

hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
CID 90897120
5-[2-(1-benzylpiperidin-4-yl)ethylamino]-5-oxo-2-(thieno[2,3-b]pyridine-2-carbonylamino)pentanoic acid
CID 42636375
4-amino-N-[3-(1-benzylpiperidin-4-yl)oxypropyl]pentanamide;dihydrochloride
CID 120565898
N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]-4,4,4-trifluorobutanamide
CID 124758221
N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-(5-methyl-1H-indol-3-yl)acetamide
CID 143148058
ethyl 3-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]pyrazine-2-carboxylate
CID 14553408
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-methoxypiperidine-1-carboxamide
CID 121497141
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
tert-butyl N-[2-[(3R)-1-benzylpyrrolidin-3-yl]ethyl]carbamate
CID 97170435
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
CID 134804739
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-phenoxybenzamide
CID 14851781
hexyl 2-benzamido-3-phenylpropanoate
CID 569464

Frequently Asked Questions

What is the IUPAC name of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The IUPAC name of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate (CID 68614261) is hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate.
What is the SMILES notation for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The canonical SMILES for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate is CCCCCCOC(=O)C(CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1.
What is the InChIKey of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The InChIKey is RRISCGLVYBLGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrN3O4S/c1-2-3-4-8-19-38-30(37)26(33-29(36)27-20-25(31)22-39-27)11-12-28(35)32-16-13-23-14-17-34(18-15-23)21-24-9-6-5-7-10-24/h5-7,9-10,20,22-23,26H,2-4,8,11-19,21H2,1H3,(H,32,35)(H,33,36).
What are the key properties of hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate has a molecular weight of 620.65 g/mol, XLogP of 5.93, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate is sourced from PubChem (CID 68614261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).