2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide

C24H24N6O2S — CID 53476918

IUPAC2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N(C)C)c(C)cc21
InChIInChI=1S/C24H24N6O2S/c1-14-9-20-17(11-16(14)24(31)29(2)3)28-23(30(20)7-8-32-4)19-12-25-22(27-19)15-5-6-21-18(10-15)26-13-33-21/h5-6,9-13H,7-8H2,1-4H3,(H,25,27)
InChIKeyYRIWQQITLBPPTP-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide

2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide (PubChem CID 53476918) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide
PubChem CID53476918
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide
SMILESCOCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N(C)C)c(C)cc21
InChIInChI=1S/C24H24N6O2S/c1-14-9-20-17(11-16(14)24(31)29(2)3)28-23(30(20)7-8-32-4)19-12-25-22(27-19)15-5-6-21-18(10-15)26-13-33-21/h5-6,9-13H,7-8H2,1-4H3,(H,25,27)
InChIKeyYRIWQQITLBPPTP-UHFFFAOYSA-N
XLogP4.36
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide (CID 53476918) is 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide is COCCn1c(-c2cnc(-c3ccc4scnc4c3)[nH]2)nc2cc(C(=O)N(C)C)c(C)cc21.
What is the InChIKey of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide?
The InChIKey is YRIWQQITLBPPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-14-9-20-17(11-16(14)24(31)29(2)3)28-23(30(20)7-8-32-4)19-12-25-22(27-19)15-5-6-21-18(10-15)26-13-33-21/h5-6,9-13H,7-8H2,1-4H3,(H,25,27).
What are the key properties of 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide?
2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide has a molecular weight of 460.56 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-5-yl)-1H-imidazol-5-yl]-1-(2-methoxyethyl)-N,N,6-trimethylbenzimidazole-5-carboxamide is sourced from PubChem (CID 53476918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).