3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide

C16H26N2O3 — CID 111459570

IUPAC3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide
SMILESCCC(C)c1cc(C(=O)NCC2(O)CCCCCC2)on1
InChIInChI=1S/C16H26N2O3/c1-3-12(2)13-10-14(21-18-13)15(19)17-11-16(20)8-6-4-5-7-9-16/h10,12,20H,3-9,11H2,1-2H3,(H,17,19)
InChIKeyPEHUPCGEHRINQO-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.00
Rot. Bonds5

About 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide

3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide (PubChem CID 111459570) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide
PubChem CID111459570
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide
SMILESCCC(C)c1cc(C(=O)NCC2(O)CCCCCC2)on1
InChIInChI=1S/C16H26N2O3/c1-3-12(2)13-10-14(21-18-13)15(19)17-11-16(20)8-6-4-5-7-9-16/h10,12,20H,3-9,11H2,1-2H3,(H,17,19)
InChIKeyPEHUPCGEHRINQO-UHFFFAOYSA-N
XLogP3.00
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide (CID 111459570) is 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide is CCC(C)c1cc(C(=O)NCC2(O)CCCCCC2)on1.
What is the InChIKey of 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide?
The InChIKey is PEHUPCGEHRINQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-3-12(2)13-10-14(21-18-13)15(19)17-11-16(20)8-6-4-5-7-9-16/h10,12,20H,3-9,11H2,1-2H3,(H,17,19).
What are the key properties of 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide?
3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide has a molecular weight of 294.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-N-[(1-hydroxycycloheptyl)methyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 111459570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).