2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

C18H21F3N4O3S — CID 118743417

IUPAC2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCc3ncnc(C4CCOC4)c3CC2)n1
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-5-20(9-15-17-4-8-22-15)6-2-14-13(1)16(19-11-18-14)12-3-7-21-10-12;3-2(4,5)1(6)7/h4,8,11-12H,1-3,5-7,9-10H2;(H,6,7)
InChIKeyBPYFHSDGZXSUSY-UHFFFAOYSA-N
MW430.45 g/mol
LogP2.67
Rot. Bonds3

About 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid

2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743417) has the molecular formula C18H21F3N4O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743417
Molecular FormulaC18H21F3N4O3S
Molecular Weight430.45 g/mol
Exact Mass430.13
IUPAC Name2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2CCc3ncnc(C4CCOC4)c3CC2)n1
InChIInChI=1S/C16H20N4OS.C2HF3O2/c1-5-20(9-15-17-4-8-22-15)6-2-14-13(1)16(19-11-18-14)12-3-7-21-10-12;3-2(4,5)1(6)7/h4,8,11-12H,1-3,5-7,9-10H2;(H,6,7)
InChIKeyBPYFHSDGZXSUSY-UHFFFAOYSA-N
XLogP2.67
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743417) is 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2CCc3ncnc(C4CCOC4)c3CC2)n1.
What is the InChIKey of 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BPYFHSDGZXSUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.C2HF3O2/c1-5-20(9-15-17-4-8-22-15)6-2-14-13(1)16(19-11-18-14)12-3-7-21-10-12;3-2(4,5)1(6)7/h4,8,11-12H,1-3,5-7,9-10H2;(H,6,7).
What are the key properties of 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 430.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).