4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate

C18H19F3N4O2S — CID 74982873

IUPAC4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(N3CCCCCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H18N4S.C2HF3O2/c1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20;3-2(4,5)1(6)7/h10-12H,2-5,8-9H2,1H3;(H,6,7)
InChIKeyZZIDCLKQQOAQPV-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.74
Rot. Bonds1

About 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate

4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 74982873) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
PubChem CID74982873
Molecular FormulaC18H19F3N4O2S
Molecular Weight412.44 g/mol
Exact Mass412.12
IUPAC Name4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate
SMILESCc1[nH+]c(C#Cc2cnc(N3CCCCCC3)nc2)cs1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H18N4S.C2HF3O2/c1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20;3-2(4,5)1(6)7/h10-12H,2-5,8-9H2,1H3;(H,6,7)
InChIKeyZZIDCLKQQOAQPV-UHFFFAOYSA-N
XLogP1.74
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate (CID 74982873) is 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate is Cc1[nH+]c(C#Cc2cnc(N3CCCCCC3)nc2)cs1.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is ZZIDCLKQQOAQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S.C2HF3O2/c1-13-19-15(12-21-13)7-6-14-10-17-16(18-11-14)20-8-4-2-3-5-9-20;3-2(4,5)1(6)7/h10-12H,2-5,8-9H2,1H3;(H,6,7).
What are the key properties of 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate?
4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 412.44 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 74982873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).