2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide

C22H21N3O3 — CID 170201700

IUPAC2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
SMILESCC(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4ccccc4o2)C3)ccn1
InChIInChI=1S/C22H21N3O3/c1-13(26)18-8-14(6-7-23-18)20(27)24-16-11-22(12-16)9-15(10-22)21-25-17-4-2-3-5-19(17)28-21/h2-8,15-16H,9-12H2,1H3,(H,24,27)
InChIKeyKRRPGFHIYGACMK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.88
Rot. Bonds4

About 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide

2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide (PubChem CID 170201700) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
PubChem CID170201700
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
SMILESCC(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4ccccc4o2)C3)ccn1
InChIInChI=1S/C22H21N3O3/c1-13(26)18-8-14(6-7-23-18)20(27)24-16-11-22(12-16)9-15(10-22)21-25-17-4-2-3-5-19(17)28-21/h2-8,15-16H,9-12H2,1H3,(H,24,27)
InChIKeyKRRPGFHIYGACMK-UHFFFAOYSA-N
XLogP3.88
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]carbamoyl]pyridine-2-carboxylate
CID 163378961
N-[6-(6-chloro-[1,3]oxazolo[5,4-b]pyridin-2-yl)spiro[3.3]heptan-2-yl]-2-methylsulfonylpyridine-4-carboxamide
CID 163378925
4-N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]pyridine-2,4-dicarboxamide
CID 167088262
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-N-ethylpyridine-4-carboxamide
CID 131907444
3-bromo-N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
CID 163379254
N-[6-(5-methyl-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(methylsulfinimidoyl)furan-2-carboxamide
CID 163379219
N-[4-(5-chloro-1,3-benzoxazol-2-yl)cyclohexyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 167088173
3-(1,3-benzoxazol-2-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)piperidine-1-carboxamide
CID 86999034
4-(1,3-benzoxazol-2-yl)-N-methylcyclohexan-1-amine
CID 116999923
2-N-(3-acetylphenyl)-4-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109080814
N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
CID 163379229
[3-(1,3-benzoxazol-2-yl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
CID 75131651

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide (CID 170201700) is 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide is CC(=O)c1cc(C(=O)NC2CC3(C2)CC(c2nc4ccccc4o2)C3)ccn1.
What is the InChIKey of 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
The InChIKey is KRRPGFHIYGACMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-13(26)18-8-14(6-7-23-18)20(27)24-16-11-22(12-16)9-15(10-22)21-25-17-4-2-3-5-19(17)28-21/h2-8,15-16H,9-12H2,1H3,(H,24,27).
What are the key properties of 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?
2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[6-(1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170201700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).