methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate

C20H22ClN3O5S — CID 23648609

IUPACmethyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC(C)C)cc3Cl)s2)no1
InChIInChI=1S/C20H22ClN3O5S/c1-11(2)10-27-13-5-6-16(14(21)7-13)28-20-22-9-18(30-20)15-8-17(29-24-15)12(3)23-19(25)26-4/h5-9,11-12H,10H2,1-4H3,(H,23,25)
InChIKeyCIPXKSMHIRSXMZ-UHFFFAOYSA-N
MW451.93 g/mol
LogP5.70
Rot. Bonds8

About methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate

methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate (PubChem CID 23648609) has the molecular formula C20H22ClN3O5S and a molecular weight of 451.93 g/mol. Its IUPAC name is methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate
PubChem CID23648609
Molecular FormulaC20H22ClN3O5S
Molecular Weight451.93 g/mol
Exact Mass451.10
IUPAC Namemethyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate
SMILESCOC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC(C)C)cc3Cl)s2)no1
InChIInChI=1S/C20H22ClN3O5S/c1-11(2)10-27-13-5-6-16(14(21)7-13)28-20-22-9-18(30-20)15-8-17(29-24-15)12(3)23-19(25)26-4/h5-9,11-12H,10H2,1-4H3,(H,23,25)
InChIKeyCIPXKSMHIRSXMZ-UHFFFAOYSA-N
XLogP5.70
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.93
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate?
The IUPAC name of methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate (CID 23648609) is methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate is COC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OCC(C)C)cc3Cl)s2)no1.
What is the InChIKey of methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate?
The InChIKey is CIPXKSMHIRSXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S/c1-11(2)10-27-13-5-6-16(14(21)7-13)28-20-22-9-18(30-20)15-8-17(29-24-15)12(3)23-19(25)26-4/h5-9,11-12H,10H2,1-4H3,(H,23,25).
What are the key properties of methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate?
methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate has a molecular weight of 451.93 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[3-[2-[2-chloro-4-(2-methylpropoxy)phenoxy]-1,3-thiazol-5-yl]-1,2-oxazol-5-yl]ethyl]carbamate is sourced from PubChem (CID 23648609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).