N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

C21H18F3N5O2S — CID 11619559

IUPACN-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(=O)Nc1nc2c(NC(=O)c3ccc4c(c3)nc(C(F)(F)F)n4C(C)C)cccc2s1
InChIInChI=1S/C21H18F3N5O2S/c1-10(2)29-15-8-7-12(9-14(15)27-19(29)21(22,23)24)18(31)26-13-5-4-6-16-17(13)28-20(32-16)25-11(3)30/h4-10H,1-3H3,(H,26,31)(H,25,28,30)
InChIKeyGIVNFZMSUFJCNP-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.46
Rot. Bonds4

About N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 11619559) has the molecular formula C21H18F3N5O2S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID11619559
Molecular FormulaC21H18F3N5O2S
Molecular Weight461.47 g/mol
Exact Mass461.11
IUPAC NameN-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCC(=O)Nc1nc2c(NC(=O)c3ccc4c(c3)nc(C(F)(F)F)n4C(C)C)cccc2s1
InChIInChI=1S/C21H18F3N5O2S/c1-10(2)29-15-8-7-12(9-14(15)27-19(29)21(22,23)24)18(31)26-13-5-4-6-16-17(13)28-20(32-16)25-11(3)30/h4-10H,1-3H3,(H,26,31)(H,25,28,30)
InChIKeyGIVNFZMSUFJCNP-UHFFFAOYSA-N
XLogP5.46
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 11619559) is N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is CC(=O)Nc1nc2c(NC(=O)c3ccc4c(c3)nc(C(F)(F)F)n4C(C)C)cccc2s1.
What is the InChIKey of N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is GIVNFZMSUFJCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2S/c1-10(2)29-15-8-7-12(9-14(15)27-19(29)21(22,23)24)18(31)26-13-5-4-6-16-17(13)28-20(32-16)25-11(3)30/h4-10H,1-3H3,(H,26,31)(H,25,28,30).
What are the key properties of N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamido-1,3-benzothiazol-4-yl)-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 11619559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).