2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole

C16H18F3N3OS — CID 59726224

IUPAC2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C16H18F3N3OS/c1-12-20-13(11-24-12)10-21-6-8-22(9-7-21)14-2-4-15(5-3-14)23-16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeySKZOAGFITRXBMT-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.67
Rot. Bonds4

About 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole

2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole (PubChem CID 59726224) has the molecular formula C16H18F3N3OS and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
PubChem CID59726224
Molecular FormulaC16H18F3N3OS
Molecular Weight357.40 g/mol
Exact Mass357.11
IUPAC Name2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole
SMILESCc1nc(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cs1
InChIInChI=1S/C16H18F3N3OS/c1-12-20-13(11-24-12)10-21-6-8-22(9-7-21)14-2-4-15(5-3-14)23-16(17,18)19/h2-5,11H,6-10H2,1H3
InChIKeySKZOAGFITRXBMT-UHFFFAOYSA-N
XLogP3.67
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-Methoxyphenyl)piperazin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 7406147
US11033539, Cpd. No. 11-4
CID 162370336
Piperazine, 1-(2-methoxyphenyl)-4-(2-(4-methyl-5-thiazolyl)ethyl)-, trihydrochloride
CID 3021502
N-(4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinamine
CID 24790504
Piperazine, 1-(2-(2-(ethylthio)-4-methyl-5-thiazolyl)ethyl)-4-(2-methoxyphenyl)-, trihydrochloride
CID 3021517
Piperazine, 1-(2-methoxyphenyl)-4-(2-(4-methyl-2-(methylthio)-5-thiazolyl)ethyl)-, trihydrochloride
CID 24842193
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 30486287
1-[4-(4-Methoxyphenyl)-1,4-diazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 56797757
1-(4-methoxyphenyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 56800885
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-(4-methoxyphenyl)piperidin-4-amine
CID 56800886
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N-(2-methoxyphenyl)piperidin-4-amine
CID 71916660
4-Methyl-5-(1,3-thiazol-4-yl)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 117880005

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole (CID 59726224) is 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole is Cc1nc(CN2CCN(c3ccc(OC(F)(F)F)cc3)CC2)cs1.
What is the InChIKey of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?
The InChIKey is SKZOAGFITRXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS/c1-12-20-13(11-24-12)10-21-6-8-22(9-7-21)14-2-4-15(5-3-14)23-16(17,18)19/h2-5,11H,6-10H2,1H3.
What are the key properties of 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole?
2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole has a molecular weight of 357.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 59726224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).