methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate

C16H18ClN3O4 — CID 51124820

IUPACmethyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C16H18ClN3O4/c1-23-16(22)18-9-14(21)20-6-4-10(5-7-20)15-19-12-8-11(17)2-3-13(12)24-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,22)
InChIKeyHKYVGFIDCPHJKV-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.54
Rot. Bonds3

About methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 51124820) has the molecular formula C16H18ClN3O4 and a molecular weight of 351.79 g/mol. Its IUPAC name is methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID51124820
Molecular FormulaC16H18ClN3O4
Molecular Weight351.79 g/mol
Exact Mass351.10
IUPAC Namemethyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1
InChIInChI=1S/C16H18ClN3O4/c1-23-16(22)18-9-14(21)20-6-4-10(5-7-20)15-19-12-8-11(17)2-3-13(12)24-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,22)
InChIKeyHKYVGFIDCPHJKV-UHFFFAOYSA-N
XLogP2.54
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(2,5-dichlorophenoxy)ethanone
CID 55767021
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
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
(2S)-2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 119856629
7-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55866745
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-cyclopropylpropanamide
CID 60512011
1-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone
CID 24545076
2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 78900883
[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119856661
2-amino-1-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120798570

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate (CID 51124820) is methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCC(c2nc3cc(Cl)ccc3o2)CC1.
What is the InChIKey of methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HKYVGFIDCPHJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4/c1-23-16(22)18-9-14(21)20-6-4-10(5-7-20)15-19-12-8-11(17)2-3-13(12)24-15/h2-3,8,10H,4-7,9H2,1H3,(H,18,22).
What are the key properties of methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 351.79 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 51124820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).