N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide

C19H23N5O3S — CID 155083630

IUPACN-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)NOCCO)ccc4n3C)sc2C1
InChIInChI=1S/C19H23N5O3S/c1-11-3-5-13-16(9-11)28-19(21-13)22-18-20-14-10-12(4-6-15(14)24(18)2)17(26)23-27-8-7-25/h4,6,10-11,25H,3,5,7-9H2,1-2H3,(H,23,26)(H,20,21,22)
InChIKeyAYQDTPVFIOTZJH-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.55
Rot. Bonds6

About N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide

N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (PubChem CID 155083630) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
PubChem CID155083630
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC NameN-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)NOCCO)ccc4n3C)sc2C1
InChIInChI=1S/C19H23N5O3S/c1-11-3-5-13-16(9-11)28-19(21-13)22-18-20-14-10-12(4-6-15(14)24(18)2)17(26)23-27-8-7-25/h4,6,10-11,25H,3,5,7-9H2,1-2H3,(H,23,26)(H,20,21,22)
InChIKeyAYQDTPVFIOTZJH-UHFFFAOYSA-N
XLogP2.55
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide (CID 155083630) is N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is CC1CCc2nc(Nc3nc4cc(C(=O)NOCCO)ccc4n3C)sc2C1.
What is the InChIKey of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
The InChIKey is AYQDTPVFIOTZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-11-3-5-13-16(9-11)28-19(21-13)22-18-20-14-10-12(4-6-15(14)24(18)2)17(26)23-27-8-7-25/h4,6,10-11,25H,3,5,7-9H2,1-2H3,(H,23,26)(H,20,21,22).
What are the key properties of N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide?
N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethoxy)-1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 155083630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).