N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

C26H25F3N6S — CID 126761103

IUPACN-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2ccc3c(c2)ncn3Cc2ccc3nc(NC4CCCCC4)sc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C26H25F3N6S/c1-34-14-19(24(33-34)26(27,28)29)17-8-10-22-21(12-17)30-15-35(22)13-16-7-9-20-23(11-16)36-25(32-20)31-18-5-3-2-4-6-18/h7-12,14-15,18H,2-6,13H2,1H3,(H,31,32)
InChIKeyDJADTNUEGPELQM-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.86
Rot. Bonds5

About N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 126761103) has the molecular formula C26H25F3N6S and a molecular weight of 510.59 g/mol. Its IUPAC name is N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID126761103
Molecular FormulaC26H25F3N6S
Molecular Weight510.59 g/mol
Exact Mass510.18
IUPAC NameN-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCn1cc(-c2ccc3c(c2)ncn3Cc2ccc3nc(NC4CCCCC4)sc3c2)c(C(F)(F)F)n1
InChIInChI=1S/C26H25F3N6S/c1-34-14-19(24(33-34)26(27,28)29)17-8-10-22-21(12-17)30-15-35(22)13-16-7-9-20-23(11-16)36-25(32-20)31-18-5-3-2-4-6-18/h7-12,14-15,18H,2-6,13H2,1H3,(H,31,32)
InChIKeyDJADTNUEGPELQM-UHFFFAOYSA-N
XLogP6.86
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (CID 126761103) is N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is Cn1cc(-c2ccc3c(c2)ncn3Cc2ccc3nc(NC4CCCCC4)sc3c2)c(C(F)(F)F)n1.
What is the InChIKey of N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is DJADTNUEGPELQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6S/c1-34-14-19(24(33-34)26(27,28)29)17-8-10-22-21(12-17)30-15-35(22)13-16-7-9-20-23(11-16)36-25(32-20)31-18-5-3-2-4-6-18/h7-12,14-15,18H,2-6,13H2,1H3,(H,31,32).
What are the key properties of N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 510.59 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 126761103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).