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

C19H19F3N4O2S2 — CID 118744942

IUPAC2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(-c4ccsc4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4S2.C2HF3O2/c1-12-20-14(10-23-12)8-21-5-2-15-16(3-6-21)18-11-19-17(15)13-4-7-22-9-13;3-2(4,5)1(6)7/h4,7,9-11H,2-3,5-6,8H2,1H3;(H,6,7)
InChIKeySGXDKTUSLWTBCS-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.20
Rot. Bonds3

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

2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118744942) has the molecular formula C19H19F3N4O2S2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-methyl-4-[(4-thiophen-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-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118744942
Molecular FormulaC19H19F3N4O2S2
Molecular Weight456.52 g/mol
Exact Mass456.09
IUPAC Name2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(-c4ccsc4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N4S2.C2HF3O2/c1-12-20-14(10-23-12)8-21-5-2-15-16(3-6-21)18-11-19-17(15)13-4-7-22-9-13;3-2(4,5)1(6)7/h4,7,9-11H,2-3,5-6,8H2,1H3;(H,6,7)
InChIKeySGXDKTUSLWTBCS-UHFFFAOYSA-N
XLogP4.20
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-thiophen-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-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118744942) is 2-methyl-4-[(4-thiophen-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-methyl-4-[(4-thiophen-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-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCc3ncnc(-c4ccsc4)c3CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(4-thiophen-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 SGXDKTUSLWTBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2.C2HF3O2/c1-12-20-14(10-23-12)8-21-5-2-15-16(3-6-21)18-11-19-17(15)13-4-7-22-9-13;3-2(4,5)1(6)7/h4,7,9-11H,2-3,5-6,8H2,1H3;(H,6,7).
What are the key properties of 2-methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[(4-thiophen-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 456.52 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-thiophen-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 118744942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).