tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate

C25H28N2O6S — CID 53363957

IUPACtert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate
SMILESCOc1cc(C(=O)c2csc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O6S/c1-25(2,3)33-24(29)26-13-15-7-9-16(10-8-15)23-27-18(14-34-23)21(28)17-11-19(30-4)22(32-6)20(12-17)31-5/h7-12,14H,13H2,1-6H3,(H,26,29)
InChIKeyIWJLCGQZDYGLRU-UHFFFAOYSA-N
MW484.57 g/mol
LogP5.09
Rot. Bonds8

About tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate (PubChem CID 53363957) has the molecular formula C25H28N2O6S and a molecular weight of 484.57 g/mol. Its IUPAC name is tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate
PubChem CID53363957
Molecular FormulaC25H28N2O6S
Molecular Weight484.57 g/mol
Exact Mass484.17
IUPAC Nametert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate
SMILESCOc1cc(C(=O)c2csc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C25H28N2O6S/c1-25(2,3)33-24(29)26-13-15-7-9-16(10-8-15)23-27-18(14-34-23)21(28)17-11-19(30-4)22(32-6)20(12-17)31-5/h7-12,14H,13H2,1-6H3,(H,26,29)
InChIKeyIWJLCGQZDYGLRU-UHFFFAOYSA-N
XLogP5.09
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.57
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate (CID 53363957) is tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate is COc1cc(C(=O)c2csc(-c3ccc(CNC(=O)OC(C)(C)C)cc3)n2)cc(OC)c1OC.
What is the InChIKey of tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
The InChIKey is IWJLCGQZDYGLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S/c1-25(2,3)33-24(29)26-13-15-7-9-16(10-8-15)23-27-18(14-34-23)21(28)17-11-19(30-4)22(32-6)20(12-17)31-5/h7-12,14H,13H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate has a molecular weight of 484.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[4-(3,4,5-trimethoxybenzoyl)-1,3-thiazol-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 53363957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).