N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

C23H22N6O4S — CID 155083690

IUPACN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(-c4cscn4)cc3o2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C23H22N6O4S/c1-29-19-5-3-15(21(31)24-6-8-32-9-7-30)10-17(19)26-22(29)28-23-27-16-4-2-14(11-20(16)33-23)18-12-34-13-25-18/h2-5,10-13,30H,6-9H2,1H3,(H,24,31)(H,26,27,28)
InChIKeyWCYLTARSRYWOKA-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.32
Rot. Bonds9

About N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide

N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 155083690) has the molecular formula C23H22N6O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID155083690
Molecular FormulaC23H22N6O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(-c4cscn4)cc3o2)nc2cc(C(=O)NCCOCCO)ccc21
InChIInChI=1S/C23H22N6O4S/c1-29-19-5-3-15(21(31)24-6-8-32-9-7-30)10-17(19)26-22(29)28-23-27-16-4-2-14(11-20(16)33-23)18-12-34-13-25-18/h2-5,10-13,30H,6-9H2,1H3,(H,24,31)(H,26,27,28)
InChIKeyWCYLTARSRYWOKA-UHFFFAOYSA-N
XLogP3.32
TPSA127.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide (CID 155083690) is N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(-c4cscn4)cc3o2)nc2cc(C(=O)NCCOCCO)ccc21.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is WCYLTARSRYWOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S/c1-29-19-5-3-15(21(31)24-6-8-32-9-7-30)10-17(19)26-22(29)28-23-27-16-4-2-14(11-20(16)33-23)18-12-34-13-25-18/h2-5,10-13,30H,6-9H2,1H3,(H,24,31)(H,26,27,28).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide?
N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-1-methyl-2-[[6-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).