N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide

C20H19Cl2N3O3 — CID 56682408

IUPACN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C20H19Cl2N3O3/c21-14-3-1-12(9-15(14)22)18(11-5-7-23-8-6-11)25-19(26)13-2-4-16-17(10-13)28-20(27)24-16/h1-4,9-11,18,23H,5-8H2,(H,24,27)(H,25,26)
InChIKeyIJQDLQCGKPLTAY-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.90
Rot. Bonds4

About N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide

N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide (PubChem CID 56682408) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
PubChem CID56682408
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC NameN-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
SMILESO=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C20H19Cl2N3O3/c21-14-3-1-12(9-15(14)22)18(11-5-7-23-8-6-11)25-19(26)13-2-4-16-17(10-13)28-20(27)24-16/h1-4,9-11,18,23H,5-8H2,(H,24,27)(H,25,26)
InChIKeyIJQDLQCGKPLTAY-UHFFFAOYSA-N
XLogP3.90
TPSA87.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

PF-8380
CID 25265312
(3,5-dichlorophenyl)methyl 4-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 49763912
US10226452, Example 38
CID 118513817
3,4-Dichloro-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-benzamide
CID 15050919
3-((2R,4R)-1-(4-amino-3,5-dichlorobenzoyl)-2-methylpiperidin-4-yl)benzo[d]oxazol-2(3H)-one
CID 44420243
3-((2R,6R)-1-(4-amino-3,5-dichlorobenzoyl)-2,6-dimethylpiperidin-4-yl)benzo[d]oxazol-2(3H)-one
CID 44420246
N-[[(1S,5R)-3-[3-(3,5-dichlorophenyl)propanoyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 145949931
N-[[(1R,5S)-3-[2-(3,5-dichlorophenyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 145950020
N-[[(1R,5S)-3-(5,7-dichloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 145950172
(3,5-dichlorophenyl)methyl 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]azetidine-1-carboxylate
CID 145953094
(3,5-dichlorophenyl)methyl 3-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 145953763
(3,5-dichlorophenyl)methyl (1R,5S)-6-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 145956261

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide (CID 56682408) is N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide is O=C(NC(c1ccc(Cl)c(Cl)c1)C1CCNCC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
The InChIKey is IJQDLQCGKPLTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-14-3-1-12(9-15(14)22)18(11-5-7-23-8-6-11)25-19(26)13-2-4-16-17(10-13)28-20(27)24-16/h1-4,9-11,18,23H,5-8H2,(H,24,27)(H,25,26).
What are the key properties of N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide?
N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide has a molecular weight of 420.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)-piperidin-4-ylmethyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 56682408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).