(1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

C22H21FN4O3S — CID 89469578

IUPAC(1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc(C)n3C)s1
InChIInChI=1S/C22H21FN4O3S/c1-12-20(31-21(24-12)16-7-6-15(23)10-19(16)29-4)26-22(28)30-11-14-5-8-18-17(9-14)25-13(2)27(18)3/h5-10H,11H2,1-4H3,(H,26,28)
InChIKeyCLRKETORVJLOJE-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.21
Rot. Bonds5

About (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate

(1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469578) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469578
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name(1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCOc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc(C)n3C)s1
InChIInChI=1S/C22H21FN4O3S/c1-12-20(31-21(24-12)16-7-6-15(23)10-19(16)29-4)26-22(28)30-11-14-5-8-18-17(9-14)25-13(2)27(18)3/h5-10H,11H2,1-4H3,(H,26,28)
InChIKeyCLRKETORVJLOJE-UHFFFAOYSA-N
XLogP5.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469578) is (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is COc1cc(F)ccc1-c1nc(C)c(NC(=O)OCc2ccc3c(c2)nc(C)n3C)s1.
What is the InChIKey of (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is CLRKETORVJLOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-12-20(31-21(24-12)16-7-6-15(23)10-19(16)29-4)26-22(28)30-11-14-5-8-18-17(9-14)25-13(2)27(18)3/h5-10H,11H2,1-4H3,(H,26,28).
What are the key properties of (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).