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

C22H22N4O2S — CID 89469592

IUPAC(1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate
SMILESCCn1cnc2cc(COC(=O)Nc3sc(-c4ccc(C)cc4)nc3C)ccc21
InChIInChI=1S/C22H22N4O2S/c1-4-26-13-23-18-11-16(7-10-19(18)26)12-28-22(27)25-20-15(3)24-21(29-20)17-8-5-14(2)6-9-17/h5-11,13H,4,12H2,1-3H3,(H,25,27)
InChIKeyNFRRYGHCNRKRIV-UHFFFAOYSA-N
MW406.51 g/mol
LogP5.55
Rot. Bonds5

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

(1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate (PubChem CID 89469592) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate.

Molecular Properties

Compound Name(1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate
PubChem CID89469592
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name(1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate
SMILESCCn1cnc2cc(COC(=O)Nc3sc(-c4ccc(C)cc4)nc3C)ccc21
InChIInChI=1S/C22H22N4O2S/c1-4-26-13-23-18-11-16(7-10-19(18)26)12-28-22(27)25-20-15(3)24-21(29-20)17-8-5-14(2)6-9-17/h5-11,13H,4,12H2,1-3H3,(H,25,27)
InChIKeyNFRRYGHCNRKRIV-UHFFFAOYSA-N
XLogP5.55
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate?
The IUPAC name of (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate (CID 89469592) is (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate.
What is the SMILES notation for (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate?
The canonical SMILES for (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate is CCn1cnc2cc(COC(=O)Nc3sc(-c4ccc(C)cc4)nc3C)ccc21.
What is the InChIKey of (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate?
The InChIKey is NFRRYGHCNRKRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-26-13-23-18-11-16(7-10-19(18)26)12-28-22(27)25-20-15(3)24-21(29-20)17-8-5-14(2)6-9-17/h5-11,13H,4,12H2,1-3H3,(H,25,27).
What are the key properties of (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate?
(1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate has a molecular weight of 406.51 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylbenzimidazol-5-yl)methyl N-[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]carbamate is sourced from PubChem (CID 89469592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).