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

C21H19FN4O2S — CID 89459652

IUPAC[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)ncn3C)s1
InChIInChI=1S/C21H19FN4O2S/c1-12-8-14(22)4-6-16(12)20-24-13(2)19(29-20)10-28-21(27)25-15-5-7-18-17(9-15)23-11-26(18)3/h4-9,11H,10H2,1-3H3,(H,25,27)
InChIKeyNHBNUPANRUMZLZ-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.20
Rot. Bonds4

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

[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate (PubChem CID 89459652) has the molecular formula C21H19FN4O2S and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate.

Molecular Properties

Compound Name[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
PubChem CID89459652
Molecular FormulaC21H19FN4O2S
Molecular Weight410.47 g/mol
Exact Mass410.12
IUPAC Name[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
SMILESCc1cc(F)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)ncn3C)s1
InChIInChI=1S/C21H19FN4O2S/c1-12-8-14(22)4-6-16(12)20-24-13(2)19(29-20)10-28-21(27)25-15-5-7-18-17(9-15)23-11-26(18)3/h4-9,11H,10H2,1-3H3,(H,25,27)
InChIKeyNHBNUPANRUMZLZ-UHFFFAOYSA-N
XLogP5.20
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
The IUPAC name of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate (CID 89459652) is [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate.
What is the SMILES notation for [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
The canonical SMILES for [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate is Cc1cc(F)ccc1-c1nc(C)c(COC(=O)Nc2ccc3c(c2)ncn3C)s1.
What is the InChIKey of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
The InChIKey is NHBNUPANRUMZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2S/c1-12-8-14(22)4-6-16(12)20-24-13(2)19(29-20)10-28-21(27)25-15-5-7-18-17(9-15)23-11-26(18)3/h4-9,11H,10H2,1-3H3,(H,25,27).
What are the key properties of [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate has a molecular weight of 410.47 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate is sourced from PubChem (CID 89459652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).