N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

C21H20F3N5S — CID 172553984

IUPACN-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCN1CCC(c2ccc3nc(Nc4nc5ccc(C(F)(F)F)cc5s4)[nH]c3c2)CC1
InChIInChI=1S/C21H20F3N5S/c1-29-8-6-12(7-9-29)13-2-4-15-17(10-13)26-19(25-15)28-20-27-16-5-3-14(21(22,23)24)11-18(16)30-20/h2-5,10-12H,6-9H2,1H3,(H2,25,26,27,28)
InChIKeyPHNURSWSVJLFCS-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.74
Rot. Bonds3

About N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine

N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (PubChem CID 172553984) has the molecular formula C21H20F3N5S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
PubChem CID172553984
Molecular FormulaC21H20F3N5S
Molecular Weight431.49 g/mol
Exact Mass431.14
IUPAC NameN-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
SMILESCN1CCC(c2ccc3nc(Nc4nc5ccc(C(F)(F)F)cc5s4)[nH]c3c2)CC1
InChIInChI=1S/C21H20F3N5S/c1-29-8-6-12(7-9-29)13-2-4-15-17(10-13)26-19(25-15)28-20-27-16-5-3-14(21(22,23)24)11-18(16)30-20/h2-5,10-12H,6-9H2,1H3,(H2,25,26,27,28)
InChIKeyPHNURSWSVJLFCS-UHFFFAOYSA-N
XLogP5.74
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-piperidin-4-yl-1H-benzimidazol-2-yl)-6-(trifluoromethyl)quinolin-2-amine
CID 172554010
ethane;2-methyl-6-(1-methylpiperidin-4-yl)-1,3-benzothiazole
CID 155572427
N-piperidin-4-yl-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 164533286
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
N-(1,5-dimethylbenzimidazol-2-yl)-6-(trifluoromethyl)-1,3-benzothiazol-2-amine
CID 134445468
N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
CID 123696153
4-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]-1H-pyrimidin-6-one
CID 135590508
3-methyl-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 154998111
6-tert-butyl-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 58672198
1-methyl-N-[(2R)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-2-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxamide
CID 87361154
6-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-benzothiazol-2-amine
CID 114516288
N-(4-chloro-1H-indol-6-yl)-6-[4-(trifluoromethyl)cyclohexyl]-1H-benzimidazol-2-amine
CID 164540030

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine (CID 172553984) is N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is CN1CCC(c2ccc3nc(Nc4nc5ccc(C(F)(F)F)cc5s4)[nH]c3c2)CC1.
What is the InChIKey of N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
The InChIKey is PHNURSWSVJLFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5S/c1-29-8-6-12(7-9-29)13-2-4-15-17(10-13)26-19(25-15)28-20-27-16-5-3-14(21(22,23)24)11-18(16)30-20/h2-5,10-12H,6-9H2,1H3,(H2,25,26,27,28).
What are the key properties of N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine?
N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine has a molecular weight of 431.49 g/mol, XLogP of 5.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methylpiperidin-4-yl)-1H-benzimidazol-2-yl]-6-(trifluoromethyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 172553984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).