6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid

C16H20F3N5O4S — CID 118744572

IUPAC6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(COCC2CN(C(N)=O)Cc3nccn3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O2S.C2HF3O2/c1-10-17-12(9-22-10)8-21-7-11-4-18-3-2-16-13(18)6-19(5-11)14(15)20;3-2(4,5)1(6)7/h2-3,9,11H,4-8H2,1H3,(H2,15,20);(H,6,7)
InChIKeyPXLQYSVIKNXUEI-UHFFFAOYSA-N
MW435.43 g/mol
LogP2.01
Rot. Bonds4

About 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid

6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744572) has the molecular formula C16H20F3N5O4S and a molecular weight of 435.43 g/mol. Its IUPAC name is 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744572
Molecular FormulaC16H20F3N5O4S
Molecular Weight435.43 g/mol
Exact Mass435.12
IUPAC Name6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1nc(COCC2CN(C(N)=O)Cc3nccn3C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O2S.C2HF3O2/c1-10-17-12(9-22-10)8-21-7-11-4-18-3-2-16-13(18)6-19(5-11)14(15)20;3-2(4,5)1(6)7/h2-3,9,11H,4-8H2,1H3,(H2,15,20);(H,6,7)
InChIKeyPXLQYSVIKNXUEI-UHFFFAOYSA-N
XLogP2.01
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid (CID 118744572) is 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is Cc1nc(COCC2CN(C(N)=O)Cc3nccn3C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PXLQYSVIKNXUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S.C2HF3O2/c1-10-17-12(9-22-10)8-21-7-11-4-18-3-2-16-13(18)6-19(5-11)14(15)20;3-2(4,5)1(6)7/h2-3,9,11H,4-8H2,1H3,(H2,15,20);(H,6,7).
What are the key properties of 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid?
6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.43 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).