2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide

C21H21F2N5O2S — CID 134445421

IUPAC2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
SMILESCC(O)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)F)cc3s1)n2C
InChIInChI=1S/C21H21F2N5O2S/c1-11(29)7-8-24-19(30)13-4-6-16-15(9-13)25-20(28(16)2)27-21-26-14-5-3-12(18(22)23)10-17(14)31-21/h3-6,9-11,18,29H,7-8H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyULTVBTWCLCNMIT-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.36
Rot. Bonds7

About 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide

2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide (PubChem CID 134445421) has the molecular formula C21H21F2N5O2S and a molecular weight of 445.50 g/mol. Its IUPAC name is 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
PubChem CID134445421
Molecular FormulaC21H21F2N5O2S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide
SMILESCC(O)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)F)cc3s1)n2C
InChIInChI=1S/C21H21F2N5O2S/c1-11(29)7-8-24-19(30)13-4-6-16-15(9-13)25-20(28(16)2)27-21-26-14-5-3-12(18(22)23)10-17(14)31-21/h3-6,9-11,18,29H,7-8H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyULTVBTWCLCNMIT-UHFFFAOYSA-N
XLogP4.36
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide (CID 134445421) is 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide is CC(O)CCNC(=O)c1ccc2c(c1)nc(Nc1nc3ccc(C(F)F)cc3s1)n2C.
What is the InChIKey of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is ULTVBTWCLCNMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2S/c1-11(29)7-8-24-19(30)13-4-6-16-15(9-13)25-20(28(16)2)27-21-26-14-5-3-12(18(22)23)10-17(14)31-21/h3-6,9-11,18,29H,7-8H2,1-2H3,(H,24,30)(H,25,26,27).
What are the key properties of 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide?
2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(3-hydroxybutyl)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 134445421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).