N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide

C21H20ClN3O5S — CID 55914234

IUPACN-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CC(c3ccc(Cl)s3)=NO2)CC1
InChIInChI=1S/C21H20ClN3O5S/c22-19-4-3-18(31-19)14-10-17(30-24-14)21(27)25-7-5-12(6-8-25)20(26)23-13-1-2-15-16(9-13)29-11-28-15/h1-4,9,12,17H,5-8,10-11H2,(H,23,26)
InChIKeyIWJBUMPKFZDMQL-UHFFFAOYSA-N
MW461.93 g/mol
LogP3.50
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide (PubChem CID 55914234) has the molecular formula C21H20ClN3O5S and a molecular weight of 461.93 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
PubChem CID55914234
Molecular FormulaC21H20ClN3O5S
Molecular Weight461.93 g/mol
Exact Mass461.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CC(c3ccc(Cl)s3)=NO2)CC1
InChIInChI=1S/C21H20ClN3O5S/c22-19-4-3-18(31-19)14-10-17(30-24-14)21(27)25-7-5-12(6-8-25)20(26)23-13-1-2-15-16(9-13)29-11-28-15/h1-4,9,12,17H,5-8,10-11H2,(H,23,26)
InChIKeyIWJBUMPKFZDMQL-UHFFFAOYSA-N
XLogP3.50
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158098
N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55891968
N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
3-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 146134401
(2R)-N-(1,3-benzodioxol-5-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 27555576
N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
CID 55731130
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 71939531
N-(1,3-benzodioxol-5-yl)-1-[2-(2-chlorophenoxy)acetyl]piperidine-4-carboxamide
CID 17466076
N-(1,3-benzodioxol-5-yl)-1-(3-thiophen-2-ylpropanoyl)piperidine-4-carboxamide
CID 41411099
3-(5-chlorothiophen-2-yl)-N-[1-(phenylcarbamoyl)piperidin-4-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55911084
1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
CID 41167121

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide (CID 55914234) is N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)C2CC(c3ccc(Cl)s3)=NO2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide?
The InChIKey is IWJBUMPKFZDMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O5S/c22-19-4-3-18(31-19)14-10-17(30-24-14)21(27)25-7-5-12(6-8-25)20(26)23-13-1-2-15-16(9-13)29-11-28-15/h1-4,9,12,17H,5-8,10-11H2,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 55914234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).