1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate

C23H24ClN3O4S — CID 22279594

IUPAC1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCNC(=O)CSCc1ccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-14-21(26-23(29)30-15(2)18-6-4-5-7-19(18)24)22(31-27-14)17-10-8-16(9-11-17)12-32-13-20(28)25-3/h4-11,15H,12-13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyCRDCVLKBPSECGQ-UHFFFAOYSA-N
MW473.98 g/mol
LogP5.59
Rot. Bonds8

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

1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 22279594) has the molecular formula C23H24ClN3O4S and a molecular weight of 473.98 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID22279594
Molecular FormulaC23H24ClN3O4S
Molecular Weight473.98 g/mol
Exact Mass473.12
IUPAC Name1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCNC(=O)CSCc1ccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1
InChIInChI=1S/C23H24ClN3O4S/c1-14-21(26-23(29)30-15(2)18-6-4-5-7-19(18)24)22(31-27-14)17-10-8-16(9-11-17)12-32-13-20(28)25-3/h4-11,15H,12-13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyCRDCVLKBPSECGQ-UHFFFAOYSA-N
XLogP5.59
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.98
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
CID 22279646
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 70875811
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-ethyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]acetic acid
CID 22279566
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
3-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 46240006
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-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]phenyl]acetic acid
CID 68754872
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
3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]imidazole-4-carboxylic acid
CID 68752160
2-[2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]ethynyl]phenyl]sulfanylacetic acid
CID 46239987
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylamino]-3-cyclopropylpropanoic acid
CID 90428254

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate (CID 22279594) is 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate is CNC(=O)CSCc1ccc(-c2onc(C)c2NC(=O)OC(C)c2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is CRDCVLKBPSECGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4S/c1-14-21(26-23(29)30-15(2)18-6-4-5-7-19(18)24)22(31-27-14)17-10-8-16(9-11-17)12-32-13-20(28)25-3/h4-11,15H,12-13H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 473.98 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[3-methyl-5-[4-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 22279594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).