N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

C18H23F6N5O4S — CID 155859928

IUPACN,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC1CN(Cc2nccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5S.2C2HF3O2/c1-17(2)7-12-8-18(11-14-16-4-6-20-14)10-13-15-3-5-19(13)9-12;2*3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3;2*(H,6,7)
InChIKeyBMEIUOHQRMQVGM-UHFFFAOYSA-N
MW519.47 g/mol
LogP2.80
Rot. Bonds4

About N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859928) has the molecular formula C18H23F6N5O4S and a molecular weight of 519.47 g/mol. Its IUPAC name is N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155859928
Molecular FormulaC18H23F6N5O4S
Molecular Weight519.47 g/mol
Exact Mass519.14
IUPAC NameN,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)CC1CN(Cc2nccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N5S.2C2HF3O2/c1-17(2)7-12-8-18(11-14-16-4-6-20-14)10-13-15-3-5-19(13)9-12;2*3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3;2*(H,6,7)
InChIKeyBMEIUOHQRMQVGM-UHFFFAOYSA-N
XLogP2.80
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 155859928) is N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is CN(C)CC1CN(Cc2nccs2)Cc2nccn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BMEIUOHQRMQVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5S.2C2HF3O2/c1-17(2)7-12-8-18(11-14-16-4-6-20-14)10-13-15-3-5-19(13)9-12;2*3-2(4,5)1(6)7/h3-6,12H,7-11H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[8-(1,3-thiazol-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).