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

C22H21FN4O2S — CID 89459796

IUPAC[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
SMILESCCc1nc(-c2ccc(F)cc2C)sc1COC(=O)Nc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H21FN4O2S/c1-4-17-20(30-21(26-17)16-7-5-14(23)9-13(16)2)11-29-22(28)25-15-6-8-19-18(10-15)24-12-27(19)3/h5-10,12H,4,11H2,1-3H3,(H,25,28)
InChIKeyPTAJNPFASAYOEC-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.46
Rot. Bonds5

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

[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate (PubChem CID 89459796) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate.

Molecular Properties

Compound Name[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
PubChem CID89459796
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
SMILESCCc1nc(-c2ccc(F)cc2C)sc1COC(=O)Nc1ccc2c(c1)ncn2C
InChIInChI=1S/C22H21FN4O2S/c1-4-17-20(30-21(26-17)16-7-5-14(23)9-13(16)2)11-29-22(28)25-15-6-8-19-18(10-15)24-12-27(19)3/h5-10,12H,4,11H2,1-3H3,(H,25,28)
InChIKeyPTAJNPFASAYOEC-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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Related Compounds

[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4,10,10a-tetrahydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate
CID 68017681
[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate
CID 89456287
1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-ylmethyl N-[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
CID 89459535
(1-methylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate
CID 89459589
(1-ethylbenzimidazol-5-yl)methyl N-[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]carbamate
CID 89459592
[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
CID 89459652
[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate
CID 89459654
[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
CID 89459660
[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1-ethylbenzimidazol-5-yl)carbamate
CID 89459662
[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)carbamate
CID 89459669
[2-(4-fluoro-2-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-yl)carbamate
CID 89459674
[2-(2-chloro-4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl N-(2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-6-yl)carbamate
CID 89459675

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
The IUPAC name of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate (CID 89459796) is [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate.
What is the SMILES notation for [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
The canonical SMILES for [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate is CCc1nc(-c2ccc(F)cc2C)sc1COC(=O)Nc1ccc2c(c1)ncn2C.
What is the InChIKey of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
The InChIKey is PTAJNPFASAYOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-4-17-20(30-21(26-17)16-7-5-14(23)9-13(16)2)11-29-22(28)25-15-6-8-19-18(10-15)24-12-27(19)3/h5-10,12H,4,11H2,1-3H3,(H,25,28).
What are the key properties of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate?
[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-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 [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(1-methylbenzimidazol-5-yl)carbamate is sourced from PubChem (CID 89459796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).