1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide

C18H22ClN3O2 — CID 138997045

IUPAC1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide
SMILESCC(C)=CCNC(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)5-8-20-18(23)13-6-9-22(10-7-13)17-15-11-14(19)3-4-16(15)24-21-17/h3-5,11,13H,6-10H2,1-2H3,(H,20,23)
InChIKeyZYBYQIASMORVFA-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.78
Rot. Bonds4

About 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide

1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide (PubChem CID 138997045) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide
PubChem CID138997045
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide
SMILESCC(C)=CCNC(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1
InChIInChI=1S/C18H22ClN3O2/c1-12(2)5-8-20-18(23)13-6-9-22(10-7-13)17-15-11-14(19)3-4-16(15)24-21-17/h3-5,11,13H,6-10H2,1-2H3,(H,20,23)
InChIKeyZYBYQIASMORVFA-UHFFFAOYSA-N
XLogP3.78
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-1,2-benzoxazol-3-yl)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methylpiperidine-4-carboxamide
CID 138995811
N-(2-acetamidoethyl)-1-(6-chloro-1,3-benzoxazol-2-yl)piperidine-4-carboxamide
CID 154570414
1-(6-chloroquinazolin-4-yl)-N-cyclopropylpiperidine-4-carboxamide
CID 163352823
1-(6-chloro-1,3-benzoxazol-2-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
CID 154569216
1-(6-chloroquinolin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356365
1-(6-chloro-1,3-benzoxazol-2-yl)-N-[(2,2-difluorocyclopropyl)methyl]piperidine-4-carboxamide
CID 155500343
N-(2-aminoethyl)-1-[1-(4-chlorophenyl)pyrazolo[5,4-c]pyridin-3-yl]piperidine-4-carboxamide
CID 71516167
1-(5-chloro-1,3-benzoxazol-2-yl)-N-[(1R,2R)-2-methylcyclopentyl]piperidine-4-carboxamide
CID 129373214
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
N-[2-(4-chlorophenyl)ethyl]-1-[3-(4-methylphenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 46364227
N-[(3-chlorophenyl)methyl]-1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-pyridinyl]piperidine-4-carboxamide
CID 53166137
2-(5-chloro-1,2-benzoxazol-3-yl)acetic acid
CID 15562921

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide?
The IUPAC name of 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide (CID 138997045) is 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide is CC(C)=CCNC(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide?
The InChIKey is ZYBYQIASMORVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-12(2)5-8-20-18(23)13-6-9-22(10-7-13)17-15-11-14(19)3-4-16(15)24-21-17/h3-5,11,13H,6-10H2,1-2H3,(H,20,23).
What are the key properties of 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide?
1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1,2-benzoxazol-3-yl)-N-(3-methylbut-2-enyl)piperidine-4-carboxamide is sourced from PubChem (CID 138997045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).