2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

C17H16F3N5OS — CID 166313976

IUPAC2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESNc1nc2c(s1)CCCC2C(=O)Nc1ccc2c(c1)ncn2CC(F)(F)F
InChIInChI=1S/C17H16F3N5OS/c18-17(19,20)7-25-8-22-11-6-9(4-5-12(11)25)23-15(26)10-2-1-3-13-14(10)24-16(21)27-13/h4-6,8,10H,1-3,7H2,(H2,21,24)(H,23,26)
InChIKeyFZDYGLRGEXIUJM-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.70
Rot. Bonds3

About 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide

2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (PubChem CID 166313976) has the molecular formula C17H16F3N5OS and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
PubChem CID166313976
Molecular FormulaC17H16F3N5OS
Molecular Weight395.41 g/mol
Exact Mass395.10
IUPAC Name2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide
SMILESNc1nc2c(s1)CCCC2C(=O)Nc1ccc2c(c1)ncn2CC(F)(F)F
InChIInChI=1S/C17H16F3N5OS/c18-17(19,20)7-25-8-22-11-6-9(4-5-12(11)25)23-15(26)10-2-1-3-13-14(10)24-16(21)27-13/h4-6,8,10H,1-3,7H2,(H2,21,24)(H,23,26)
InChIKeyFZDYGLRGEXIUJM-UHFFFAOYSA-N
XLogP3.70
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The IUPAC name of 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide (CID 166313976) is 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is Nc1nc2c(s1)CCCC2C(=O)Nc1ccc2c(c1)ncn2CC(F)(F)F.
What is the InChIKey of 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
The InChIKey is FZDYGLRGEXIUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5OS/c18-17(19,20)7-25-8-22-11-6-9(4-5-12(11)25)23-15(26)10-2-1-3-13-14(10)24-16(21)27-13/h4-6,8,10H,1-3,7H2,(H2,21,24)(H,23,26).
What are the key properties of 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide?
2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 395.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(2,2,2-trifluoroethyl)benzimidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 166313976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).