[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate

C24H23FN4O2S2 — CID 89460025

IUPAC[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate
SMILESCCc1nc(-c2ccc(F)cc2C)sc1COC(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIInChI=1S/C24H23FN4O2S2/c1-3-18-21(33-23(28-18)17-6-4-15(25)10-14(17)2)12-31-24(30)26-16-5-7-20-19(11-16)27-22-13-32-9-8-29(20)22/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,26,30)
InChIKeyHCDLVJHELOQLJB-UHFFFAOYSA-N
MW482.61 g/mol
LogP6.17
Rot. Bonds5

About [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate

[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate (PubChem CID 89460025) has the molecular formula C24H23FN4O2S2 and a molecular weight of 482.61 g/mol. Its IUPAC name is [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate.

Molecular Properties

Compound Name[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate
PubChem CID89460025
Molecular FormulaC24H23FN4O2S2
Molecular Weight482.61 g/mol
Exact Mass482.12
IUPAC Name[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate
SMILESCCc1nc(-c2ccc(F)cc2C)sc1COC(=O)Nc1ccc2c(c1)nc1n2CCSC1
InChIInChI=1S/C24H23FN4O2S2/c1-3-18-21(33-23(28-18)17-6-4-15(25)10-14(17)2)12-31-24(30)26-16-5-7-20-19(11-16)27-22-13-32-9-8-29(20)22/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,26,30)
InChIKeyHCDLVJHELOQLJB-UHFFFAOYSA-N
XLogP6.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-(6-piperidin-1-yl-2-thiophen-2-yl-3H-benzimidazol-5-yl)carbamate
CID 71660203
[4-(trifluoromethylsulfanyl)phenyl]methyl 4-[4-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]carbamoyl]-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 44199502
5-fluoro-2-[(4-fluorophenyl)methoxy]-N-[[2-(1,3-thiazol-4-yl)benzimidazol-1-yl]methyl]pyrimidin-4-amine
CID 57819016
[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

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate?
The IUPAC name of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate (CID 89460025) is [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate.
What is the SMILES notation for [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate?
The canonical SMILES for [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate is CCc1nc(-c2ccc(F)cc2C)sc1COC(=O)Nc1ccc2c(c1)nc1n2CCSC1.
What is the InChIKey of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate?
The InChIKey is HCDLVJHELOQLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2S2/c1-3-18-21(33-23(28-18)17-6-4-15(25)10-14(17)2)12-31-24(30)26-16-5-7-20-19(11-16)27-22-13-32-9-8-29(20)22/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,26,30).
What are the key properties of [4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate?
[4-ethyl-2-(4-fluoro-2-methylphenyl)-1,3-thiazol-5-yl]methyl N-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate has a molecular weight of 482.61 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3,4-dihydro-1H-[1,4]thiazino[4,3-a]benzimidazol-8-yl)carbamate is sourced from PubChem (CID 89460025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).