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

C17H24Cl3N3O2 — CID 120564823

IUPAC4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(N)CCC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.Cl.Cl
InChIInChI=1S/C17H22ClN3O2.2ClH/c1-11(19)2-5-16(22)21-8-6-12(7-9-21)17-20-14-10-13(18)3-4-15(14)23-17;;/h3-4,10-12H,2,5-9,19H2,1H3;2*1H
InChIKeyVVSYITNFMJQPDE-UHFFFAOYSA-N
MW408.76 g/mol
LogP4.16
Rot. Bonds4

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

4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 120564823) has the molecular formula C17H24Cl3N3O2 and a molecular weight of 408.76 g/mol. Its IUPAC name is 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
PubChem CID120564823
Molecular FormulaC17H24Cl3N3O2
Molecular Weight408.76 g/mol
Exact Mass407.09
IUPAC Name4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(N)CCC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.Cl.Cl
InChIInChI=1S/C17H22ClN3O2.2ClH/c1-11(19)2-5-16(22)21-8-6-12(7-9-21)17-20-14-10-13(18)3-4-15(14)23-17;;/h3-4,10-12H,2,5-9,19H2,1H3;2*1H
InChIKeyVVSYITNFMJQPDE-UHFFFAOYSA-N
XLogP4.16
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.76
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-4-oxobutanamide
CID 155937605
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-methylbutan-1-one
CID 120503150
3-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953251
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
CID 51124820
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55767021
2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798570
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119856640
[(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
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-propan-2-ylquinolin-4-yl)methanone
CID 55969204

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride (CID 120564823) is 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride is CC(N)CCC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.Cl.Cl.
What is the InChIKey of 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is VVSYITNFMJQPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2.2ClH/c1-11(19)2-5-16(22)21-8-6-12(7-9-21)17-20-14-10-13(18)3-4-15(14)23-17;;/h3-4,10-12H,2,5-9,19H2,1H3;2*1H.
What are the key properties of 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride?
4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 408.76 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 120564823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).