N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

C22H22N4O2S — CID 55631761

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N(C)Cc3nc4ccccc4[nH]3)s2)cc1
InChIInChI=1S/C22H22N4O2S/c1-4-28-16-11-9-15(10-12-16)21-23-14(2)20(29-21)22(27)26(3)13-19-24-17-7-5-6-8-18(17)25-19/h5-12H,4,13H2,1-3H3,(H,24,25)
InChIKeyAWXRLGQELMZBNS-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.67
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 55631761) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID55631761
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(-c2nc(C)c(C(=O)N(C)Cc3nc4ccccc4[nH]3)s2)cc1
InChIInChI=1S/C22H22N4O2S/c1-4-28-16-11-9-15(10-12-16)21-23-14(2)20(29-21)22(27)26(3)13-19-24-17-7-5-6-8-18(17)25-19/h5-12H,4,13H2,1-3H3,(H,24,25)
InChIKeyAWXRLGQELMZBNS-UHFFFAOYSA-N
XLogP4.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 55631761) is N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide is CCOc1ccc(-c2nc(C)c(C(=O)N(C)Cc3nc4ccccc4[nH]3)s2)cc1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is AWXRLGQELMZBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-4-28-16-11-9-15(10-12-16)21-23-14(2)20(29-21)22(27)26(3)13-19-24-17-7-5-6-8-18(17)25-19/h5-12H,4,13H2,1-3H3,(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(4-ethoxyphenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55631761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).