N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide

C29H35N3O3S — CID 3520444

IUPACN-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H35N3O3S/c1-2-35-18-7-15-30-28(33)25-21-24(31-29(34)27-10-6-19-36-27)11-12-26(25)32-16-13-23(14-17-32)20-22-8-4-3-5-9-22/h3-6,8-12,19,21,23H,2,7,13-18,20H2,1H3,(H,30,33)(H,31,34)
InChIKeyKBUOOSANTRZMLB-UHFFFAOYSA-N
MW505.68 g/mol
LogP5.62
Rot. Bonds11

About N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide

N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide (PubChem CID 3520444) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
PubChem CID3520444
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC NameN-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
SMILESCCOCCCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H35N3O3S/c1-2-35-18-7-15-30-28(33)25-21-24(31-29(34)27-10-6-19-36-27)11-12-26(25)32-16-13-23(14-17-32)20-22-8-4-3-5-9-22/h3-6,8-12,19,21,23H,2,7,13-18,20H2,1H3,(H,30,33)(H,31,34)
InChIKeyKBUOOSANTRZMLB-UHFFFAOYSA-N
XLogP5.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)benzamide
CID 42757285
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(2-phenylacetyl)amino]benzamide
CID 4261431
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-(2-methylpropanoylamino)benzamide
CID 3313553
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]furan-2-carboxamide
CID 42757286
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]benzamide
CID 3341979
2-(4-benzylpiperidin-1-yl)-5-(dimethylcarbamoylamino)-N-(3-ethoxypropyl)benzamide
CID 4297190
2-(4-benzylpiperidin-1-yl)-N-(3-ethoxypropyl)-5-[[2-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 3605278
2-(4-benzylpiperidin-1-yl)-5-(cyclohexanecarbonylamino)-N-(3-ethoxypropyl)benzamide
CID 4286420
2-(4-benzylpiperidin-1-yl)-5-[(4-butoxybenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 3371890
N-[4-(4-benzylpiperazin-1-yl)-3-(3-methoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 42752944
5-acetamido-2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)benzamide
CID 3987638
N-[4-(4-benzylpiperidin-1-yl)-3-(2-methoxyethylcarbamoyl)phenyl]furan-2-carboxamide
CID 4042183

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide (CID 3520444) is N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide is CCOCCCNC(=O)c1cc(NC(=O)c2cccs2)ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
The InChIKey is KBUOOSANTRZMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-2-35-18-7-15-30-28(33)25-21-24(31-29(34)27-10-6-19-36-27)11-12-26(25)32-16-13-23(14-17-32)20-22-8-4-3-5-9-22/h3-6,8-12,19,21,23H,2,7,13-18,20H2,1H3,(H,30,33)(H,31,34).
What are the key properties of N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide?
N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide has a molecular weight of 505.68 g/mol, XLogP of 5.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperidin-1-yl)-3-(3-ethoxypropylcarbamoyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 3520444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).