N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C20H31N3O3 — CID 20923857

IUPACN-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCCCCN(C(=O)c1noc2c1CCCCC2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C20H31N3O3/c1-3-4-12-23(16-10-13-22(14-11-16)15(2)24)20(25)19-17-8-6-5-7-9-18(17)26-21-19/h16H,3-14H2,1-2H3
InChIKeyWKHGFQAJDSPYRI-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.20
Rot. Bonds5

About N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 20923857) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID20923857
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCCCCN(C(=O)c1noc2c1CCCCC2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C20H31N3O3/c1-3-4-12-23(16-10-13-22(14-11-16)15(2)24)20(25)19-17-8-6-5-7-9-18(17)26-21-19/h16H,3-14H2,1-2H3
InChIKeyWKHGFQAJDSPYRI-UHFFFAOYSA-N
XLogP3.20
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 20923857) is N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is CCCCN(C(=O)c1noc2c1CCCCC2)C1CCN(C(C)=O)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is WKHGFQAJDSPYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-4-12-23(16-10-13-22(14-11-16)15(2)24)20(25)19-17-8-6-5-7-9-18(17)26-21-19/h16H,3-14H2,1-2H3.
What are the key properties of N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-N-butyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 20923857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).