3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one

C17H22ClN3O2 — CID 120503150

IUPAC3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C17H22ClN3O2/c1-10(11(2)19)17(22)21-7-5-12(6-8-21)16-20-14-9-13(18)3-4-15(14)23-16/h3-4,9-12H,5-8,19H2,1-2H3
InChIKeyZRMSZJIKFAHNQI-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.17
Rot. Bonds3

About 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one

3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one (PubChem CID 120503150) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
PubChem CID120503150
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
SMILESCC(N)C(C)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C17H22ClN3O2/c1-10(11(2)19)17(22)21-7-5-12(6-8-21)16-20-14-9-13(18)3-4-15(14)23-16/h3-4,9-12H,5-8,19H2,1-2H3
InChIKeyZRMSZJIKFAHNQI-UHFFFAOYSA-N
XLogP3.17
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798570
4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
CID 120564823
[(1S,2R)-2-aminocyclopentyl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 124699476
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119856661
2-[1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 55959761
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953251
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 55969204
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 71939783

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one?
The IUPAC name of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one (CID 120503150) is 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one is CC(N)C(C)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one?
The InChIKey is ZRMSZJIKFAHNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-10(11(2)19)17(22)21-7-5-12(6-8-21)16-20-14-9-13(18)3-4-15(14)23-16/h3-4,9-12H,5-8,19H2,1-2H3.
What are the key properties of 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one?
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one has a molecular weight of 335.84 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 120503150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).