1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C27H32ClN3O5S — CID 162168889

IUPAC1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCCN1CCC(S(=O)(=O)Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C27H32ClN3O5S/c1-4-31-15-13-22(14-16-31)37(33,34)17-20-9-11-21(12-10-20)26-25(18(2)30-36-26)29-27(32)35-19(3)23-7-5-6-8-24(23)28/h5-12,19,22H,4,13-17H2,1-3H3,(H,29,32)
InChIKeyZNMYYMFFPQEFNY-UHFFFAOYSA-N
MW546.09 g/mol
LogP6.01
Rot. Bonds8

About 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 162168889) has the molecular formula C27H32ClN3O5S and a molecular weight of 546.09 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID162168889
Molecular FormulaC27H32ClN3O5S
Molecular Weight546.09 g/mol
Exact Mass545.18
IUPAC Name1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCCN1CCC(S(=O)(=O)Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)CC1
InChIInChI=1S/C27H32ClN3O5S/c1-4-31-15-13-22(14-16-31)37(33,34)17-20-9-11-21(12-10-20)26-25(18(2)30-36-26)29-27(32)35-19(3)23-7-5-6-8-24(23)28/h5-12,19,22H,4,13-17H2,1-3H3,(H,29,32)
InChIKeyZNMYYMFFPQEFNY-UHFFFAOYSA-N
XLogP6.01
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.09
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-1-methylsulfonylazetidine-3-carboxylate
CID 71267142
3-O-ethyl 1-O-methyl 3-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]azetidine-1,3-dicarboxylate
CID 71265493
ethyl 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylate
CID 71266775
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
ethyl 4-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]oxane-4-carboxylate
CID 71266743
1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]pyrrolidine-2-carboxylic acid
CID 71265501

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 162168889) is 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is CCN1CCC(S(=O)(=O)Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)CC1.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is ZNMYYMFFPQEFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O5S/c1-4-31-15-13-22(14-16-31)37(33,34)17-20-9-11-21(12-10-20)26-25(18(2)30-36-26)29-27(32)35-19(3)23-7-5-6-8-24(23)28/h5-12,19,22H,4,13-17H2,1-3H3,(H,29,32).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 546.09 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[5-[4-[(1-ethylpiperidin-4-yl)sulfonylmethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 162168889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).