2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole

C19H25F3N4S — CID 133320724

IUPAC2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCN1CCCCC1CN1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C19H25F3N4S/c1-24-7-3-2-4-15(24)13-25-8-10-26(11-9-25)18-23-16-12-14(19(20,21)22)5-6-17(16)27-18/h5-6,12,15H,2-4,7-11,13H2,1H3
InChIKeyAOOUBXJGDHYMES-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.92
Rot. Bonds3

About 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole

2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 133320724) has the molecular formula C19H25F3N4S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID133320724
Molecular FormulaC19H25F3N4S
Molecular Weight398.50 g/mol
Exact Mass398.18
IUPAC Name2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
SMILESCN1CCCCC1CN1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1
InChIInChI=1S/C19H25F3N4S/c1-24-7-3-2-4-15(24)13-25-8-10-26(11-9-25)18-23-16-12-14(19(20,21)22)5-6-17(16)27-18/h5-6,12,15H,2-4,7-11,13H2,1H3
InChIKeyAOOUBXJGDHYMES-UHFFFAOYSA-N
XLogP3.92
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-1,3-benzothiazole
CID 133318192
2-[4-(methoxymethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole
CID 133342919
N-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetamide
CID 71996631
4-ethyl-3-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]-1H-1,2,4-triazole-5-thione
CID 133321439
5-tert-butyl-2-(4-methylpiperazin-1-yl)-1,3-benzothiazole
CID 164933931
N-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-3-carboxamide
CID 133321824
methyl 2-hydroxy-2-[1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-4-yl]acetate
CID 133398933
1-[3-methyl-4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-2-ol
CID 133498164
cyclopropyl-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]methanone
CID 86797984
N-(5-methyl-2-pyridinyl)-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 133318977
5-[(3S)-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]piperidin-3-yl]-3H-1,3,4-oxadiazol-2-one
CID 100758069
2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1,3-benzothiazole
CID 37101288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole (CID 133320724) is 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole is CN1CCCCC1CN1CCN(c2nc3cc(C(F)(F)F)ccc3s2)CC1.
What is the InChIKey of 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is AOOUBXJGDHYMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4S/c1-24-7-3-2-4-15(24)13-25-8-10-26(11-9-25)18-23-16-12-14(19(20,21)22)5-6-17(16)27-18/h5-6,12,15H,2-4,7-11,13H2,1H3.
What are the key properties of 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole?
2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 398.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 133320724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).