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

C30H42BrN3O4S — CID 90897120

IUPAChexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)N(CC)C1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C30H42BrN3O4S/c1-3-5-6-10-19-38-30(37)26(32-29(36)27-20-24(31)22-39-27)13-14-28(35)34(4-2)25-15-17-33(18-16-25)21-23-11-8-7-9-12-23/h7-9,11-12,20,22,25-26H,3-6,10,13-19,21H2,1-2H3,(H,32,36)
InChIKeyKIXNXKDYZLMRGP-UHFFFAOYSA-N
MW620.65 g/mol
LogP6.03
Rot. Bonds15

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

hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate (PubChem CID 90897120) has the molecular formula C30H42BrN3O4S and a molecular weight of 620.65 g/mol. Its IUPAC name is hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate.

Molecular Properties

Compound Namehexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
PubChem CID90897120
Molecular FormulaC30H42BrN3O4S
Molecular Weight620.65 g/mol
Exact Mass619.21
IUPAC Namehexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
SMILESCCCCCCOC(=O)C(CCC(=O)N(CC)C1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1
InChIInChI=1S/C30H42BrN3O4S/c1-3-5-6-10-19-38-30(37)26(32-29(36)27-20-24(31)22-39-27)13-14-28(35)34(4-2)25-15-17-33(18-16-25)21-23-11-8-7-9-12-23/h7-9,11-12,20,22,25-26H,3-6,10,13-19,21H2,1-2H3,(H,32,36)
InChIKeyKIXNXKDYZLMRGP-UHFFFAOYSA-N
XLogP6.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

hexyl 5-[2-(1-benzylpiperidin-4-yl)ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate
CID 68614261
N-(1-benzylpiperidin-4-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]decanamide
CID 142128614
ethyl N-(1-benzylpiperidin-4-yl)-N-propylcarbamate
CID 19913772
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxy-3-phenylmethoxyphenyl)methyl]decanamide
CID 4235665
4-amino-N-(1-benzylpiperidin-4-yl)-N-methylpentanamide
CID 120565396
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
heptyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044646
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-ethylacetamide
CID 66565211
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
tetradecyl (2S)-2-(hexadecanoylamino)-3-phenylmethoxypropanoate
CID 156633534
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782

Frequently Asked Questions

What is the IUPAC name of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The IUPAC name of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate (CID 90897120) is hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate.
What is the SMILES notation for hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The canonical SMILES for hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate is CCCCCCOC(=O)C(CCC(=O)N(CC)C1CCN(Cc2ccccc2)CC1)NC(=O)c1cc(Br)cs1.
What is the InChIKey of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
The InChIKey is KIXNXKDYZLMRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42BrN3O4S/c1-3-5-6-10-19-38-30(37)26(32-29(36)27-20-24(31)22-39-27)13-14-28(35)34(4-2)25-15-17-33(18-16-25)21-23-11-8-7-9-12-23/h7-9,11-12,20,22,25-26H,3-6,10,13-19,21H2,1-2H3,(H,32,36).
What are the key properties of hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate?
hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate has a molecular weight of 620.65 g/mol, XLogP of 6.03, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-[(1-benzylpiperidin-4-yl)-ethylamino]-2-[(4-bromothiophene-2-carbonyl)amino]-5-oxopentanoate is sourced from PubChem (CID 90897120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).