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

C22H21FN4O2S — CID 89459589

IUPAC(1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate
SMILESCCc1nc(-c2ccc(F)cc2C)sc1NC(=O)OCc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H21FN4O2S/c1-4-17-21(30-20(25-17)16-7-6-15(23)9-13(16)2)26-22(28)29-11-14-5-8-19-18(10-14)24-12-27(19)3/h5-10,12H,4,11H2,1-3H3,(H,26,28)
InChIKeyVOINYPGJHRBCKM-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.46
Rot. Bonds5

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

(1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate (PubChem CID 89459589) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate
PubChem CID89459589
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name(1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate
SMILESCCc1nc(-c2ccc(F)cc2C)sc1NC(=O)OCc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H21FN4O2S/c1-4-17-21(30-20(25-17)16-7-6-15(23)9-13(16)2)26-22(28)29-11-14-5-8-19-18(10-14)24-12-27(19)3/h5-10,12H,4,11H2,1-3H3,(H,26,28)
InChIKeyVOINYPGJHRBCKM-UHFFFAOYSA-N
XLogP5.46
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate (CID 89459589) is (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate is CCc1nc(-c2ccc(F)cc2C)sc1NC(=O)OCc1ccc2c(c1)ncn2C.
What is the InChIKey of (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate?
The InChIKey is VOINYPGJHRBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-4-17-21(30-20(25-17)16-7-6-15(23)9-13(16)2)26-22(28)29-11-14-5-8-19-18(10-14)24-12-27(19)3/h5-10,12H,4,11H2,1-3H3,(H,26,28).
What are the key properties of (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate?
(1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89459589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).