2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone

C12H17F3N4OS — CID 120835965

IUPAC2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N4OS/c1-18(8-10(20)19-4-2-16-3-5-19)7-9-6-17-11(21-9)12(13,14)15/h6,16H,2-5,7-8H2,1H3
InChIKeyZXJWVASLPMPQSU-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.03
Rot. Bonds4

About 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone

2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone (PubChem CID 120835965) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone
PubChem CID120835965
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone
SMILESCN(CC(=O)N1CCNCC1)Cc1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H17F3N4OS/c1-18(8-10(20)19-4-2-16-3-5-19)7-9-6-17-11(21-9)12(13,14)15/h6,16H,2-5,7-8H2,1H3
InChIKeyZXJWVASLPMPQSU-UHFFFAOYSA-N
XLogP1.03
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone (CID 120835965) is 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone is CN(CC(=O)N1CCNCC1)Cc1cnc(C(F)(F)F)s1.
What is the InChIKey of 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone?
The InChIKey is ZXJWVASLPMPQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-18(8-10(20)19-4-2-16-3-5-19)7-9-6-17-11(21-9)12(13,14)15/h6,16H,2-5,7-8H2,1H3.
What are the key properties of 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone?
2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone has a molecular weight of 322.36 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]amino]-1-piperazin-1-ylethanone is sourced from PubChem (CID 120835965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).