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

C18H24ClN3O2 — CID 119856629

IUPAC(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)15(20)17(23)22-8-6-11(7-9-22)16-21-13-10-12(19)4-5-14(13)24-16/h4-5,10-11,15H,6-9,20H2,1-3H3/t15-/m1/s1
InChIKeyKRQCLJFUBXRSPP-OAHLLOKOSA-N
MW349.86 g/mol
LogP3.56
Rot. Bonds2

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

(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 119856629) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID119856629
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C18H24ClN3O2/c1-18(2,3)15(20)17(23)22-8-6-11(7-9-22)16-21-13-10-12(19)4-5-14(13)24-16/h4-5,10-11,15H,6-9,20H2,1-3H3/t15-/m1/s1
InChIKeyKRQCLJFUBXRSPP-OAHLLOKOSA-N
XLogP3.56
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
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
4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
[(1S,2R)-2-aminocyclopentyl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 124699476
[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]-(1H-pyrazol-5-yl)methanone
CID 71939783
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(4,5-dimethylthiophen-2-yl)methanone
CID 87020176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 119856629) is (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KRQCLJFUBXRSPP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-18(2,3)15(20)17(23)22-8-6-11(7-9-22)16-21-13-10-12(19)4-5-14(13)24-16/h4-5,10-11,15H,6-9,20H2,1-3H3/t15-/m1/s1.
What are the key properties of (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 349.86 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 119856629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).