2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole

C18H18F3N5S — CID 133320302

IUPAC2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(N3CCCC(c4nnc5n4CCC5)C3)nc2c1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)12-5-6-14-13(9-12)22-17(27-14)25-7-1-3-11(10-25)16-24-23-15-4-2-8-26(15)16/h5-6,9,11H,1-4,7-8,10H2
InChIKeyIUNROKBHDBDCCX-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.24
Rot. Bonds2

About 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole

2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 133320302) has the molecular formula C18H18F3N5S and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID133320302
Molecular FormulaC18H18F3N5S
Molecular Weight393.44 g/mol
Exact Mass393.12
IUPAC Name2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESFC(F)(F)c1ccc2sc(N3CCCC(c4nnc5n4CCC5)C3)nc2c1
InChIInChI=1S/C18H18F3N5S/c19-18(20,21)12-5-6-14-13(9-12)22-17(27-14)25-7-1-3-11(10-25)16-24-23-15-4-2-8-26(15)16/h5-6,9,11H,1-4,7-8,10H2
InChIKeyIUNROKBHDBDCCX-UHFFFAOYSA-N
XLogP4.24
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole with MolForge

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Related Compounds

5-[(3S)-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 100758069
N-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 133321824
2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133318192
7-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133292044
2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-N,N-dimethyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133292109
7-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133292110
2-[4-(methoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133342919
cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone
CID 86797984
2-thiophen-2-yl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholine
CID 133363493
4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione
CID 133321439
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133320724

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole (CID 133320302) is 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole is FC(F)(F)c1ccc2sc(N3CCCC(c4nnc5n4CCC5)C3)nc2c1.
What is the InChIKey of 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is IUNROKBHDBDCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5S/c19-18(20,21)12-5-6-14-13(9-12)22-17(27-14)25-7-1-3-11(10-25)16-24-23-15-4-2-8-26(15)16/h5-6,9,11H,1-4,7-8,10H2.
What are the key properties of 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 393.44 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 133320302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).