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

C22H21FN4O3S — CID 89469394

IUPAC(1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1cnc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4OC)nc3C)ccc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-12-24-17-9-14(5-8-18(17)27)11-30-22(28)26-20-13(2)25-21(31-20)16-7-6-15(23)10-19(16)29-3/h5-10,12H,4,11H2,1-3H3,(H,26,28)
InChIKeyIVBJCJBXXVMIAH-UHFFFAOYSA-N
MW440.50 g/mol
LogP5.38
Rot. Bonds6

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

(1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (PubChem CID 89469394) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
PubChem CID89469394
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name(1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate
SMILESCCn1cnc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4OC)nc3C)ccc21
InChIInChI=1S/C22H21FN4O3S/c1-4-27-12-24-17-9-14(5-8-18(17)27)11-30-22(28)26-20-13(2)25-21(31-20)16-7-6-15(23)10-19(16)29-3/h5-10,12H,4,11H2,1-3H3,(H,26,28)
InChIKeyIVBJCJBXXVMIAH-UHFFFAOYSA-N
XLogP5.38
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-methoxyphenyl)-N-[1-(1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
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CID 57391310
4-(4-methoxyphenyl)-N-[2-(1-propylbenzimidazol-2-yl)ethyl]-1,3-thiazol-2-amine
CID 24793474
4-(4-methoxyphenyl)-N-(2-(2-methyl-5-(trifluoromethyl)-1H-benzo[d]imidazol-1-yl)ethyl)thiazol-2-amine
CID 42601037
4-{[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,3-thiazol-2-amine
CID 50972717
2-(benzimidazol-1-yl)-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 16661601
4-(1-methylbenzimidazol-2-yl)-N-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 58791418
2-[4-Methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzimidazol-1-yl]acetic acid
CID 60033950
2-[6-Methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzimidazol-1-yl]acetic acid
CID 60033976
2-(4-fluorophenyl)-N-[3-methoxy-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-1-propan-2-ylbenzimidazol-4-amine
CID 67005219
5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2-methyl-1,3-thiazol-4-yl)methyl]benzimidazol-5-yl]-1H-pyridin-2-one
CID 72699392
(5-Fluoro-2-methoxy-phenyl)-[4-(1-methyl-1H-benzoimidazol-5-yl)-thiazol-2-yl]-amine
CID 86674176

Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate (CID 89469394) is (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is CCn1cnc2cc(COC(=O)Nc3sc(-c4ccc(F)cc4OC)nc3C)ccc21.
What is the InChIKey of (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
The InChIKey is IVBJCJBXXVMIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-4-27-12-24-17-9-14(5-8-18(17)27)11-30-22(28)26-20-13(2)25-21(31-20)16-7-6-15(23)10-19(16)29-3/h5-10,12H,4,11H2,1-3H3,(H,26,28).
What are the key properties of (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate?
(1-ethylbenzimidazol-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 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzimidazol-5-yl)methyl N-[2-(4-fluoro-2-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).