N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide

C21H20F3N5O3S — CID 53356332

IUPACN-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCCCO)ccc21
InChIInChI=1S/C21H20F3N5O3S/c1-29-16-7-4-12(18(31)25-8-2-3-9-30)10-15(16)26-19(29)28-20-27-14-6-5-13(11-17(14)33-20)32-21(22,23)24/h4-7,10-11,30H,2-3,8-9H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyMJZWZCCSAPBQQK-UHFFFAOYSA-N
MW479.48 g/mol
LogP4.33
Rot. Bonds8

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

N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (PubChem CID 53356332) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
PubChem CID53356332
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC NameN-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCCCO)ccc21
InChIInChI=1S/C21H20F3N5O3S/c1-29-16-7-4-12(18(31)25-8-2-3-9-30)10-15(16)26-19(29)28-20-27-14-6-5-13(11-17(14)33-20)32-21(22,23)24/h4-7,10-11,30H,2-3,8-9H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyMJZWZCCSAPBQQK-UHFFFAOYSA-N
XLogP4.33
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The IUPAC name of N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide (CID 53356332) is N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)NCCCCO)ccc21.
What is the InChIKey of N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
The InChIKey is MJZWZCCSAPBQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3S/c1-29-16-7-4-12(18(31)25-8-2-3-9-30)10-15(16)26-19(29)28-20-27-14-6-5-13(11-17(14)33-20)32-21(22,23)24/h4-7,10-11,30H,2-3,8-9H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide?
N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide has a molecular weight of 479.48 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxybutyl)-1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 53356332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).