N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide

C29H43N3O2S — CID 42707995

IUPACN-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C2CC=C(CN(CCN3CCN(C(=O)CCC4CCCC4)CC3)C(=O)c3cccs3)C1C2
InChIInChI=1S/C29H43N3O2S/c1-29(2)24-11-10-23(25(29)20-24)21-32(28(34)26-8-5-19-35-26)18-15-30-13-16-31(17-14-30)27(33)12-9-22-6-3-4-7-22/h5,8,10,19,22,24-25H,3-4,6-7,9,11-18,20-21H2,1-2H3
InChIKeyOZZPWPSVVIXLPD-UHFFFAOYSA-N
MW497.75 g/mol
LogP5.30
Rot. Bonds9

About N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide

N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide (PubChem CID 42707995) has the molecular formula C29H43N3O2S and a molecular weight of 497.75 g/mol. Its IUPAC name is N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide
PubChem CID42707995
Molecular FormulaC29H43N3O2S
Molecular Weight497.75 g/mol
Exact Mass497.31
IUPAC NameN-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide
SMILESCC1(C)C2CC=C(CN(CCN3CCN(C(=O)CCC4CCCC4)CC3)C(=O)c3cccs3)C1C2
InChIInChI=1S/C29H43N3O2S/c1-29(2)24-11-10-23(25(29)20-24)21-32(28(34)26-8-5-19-35-26)18-15-30-13-16-31(17-14-30)27(33)12-9-22-6-3-4-7-22/h5,8,10,19,22,24-25H,3-4,6-7,9,11-18,20-21H2,1-2H3
InChIKeyOZZPWPSVVIXLPD-UHFFFAOYSA-N
XLogP5.30
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.75
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide (CID 42707995) is N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide is CC1(C)C2CC=C(CN(CCN3CCN(C(=O)CCC4CCCC4)CC3)C(=O)c3cccs3)C1C2.
What is the InChIKey of N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide?
The InChIKey is OZZPWPSVVIXLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O2S/c1-29(2)24-11-10-23(25(29)20-24)21-32(28(34)26-8-5-19-35-26)18-15-30-13-16-31(17-14-30)27(33)12-9-22-6-3-4-7-22/h5,8,10,19,22,24-25H,3-4,6-7,9,11-18,20-21H2,1-2H3.
What are the key properties of N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide?
N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide has a molecular weight of 497.75 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 42707995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).