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

C20H25F6N5O5S — CID 118745784

IUPAC1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)NCc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS.2C2HF3O2/c1-19(2)16(22)17-9-14-15-11-20(10-13-5-3-8-23-13)6-4-7-21(15)12-18-14;2*3-2(4,5)1(6)7/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,17,22);2*(H,6,7)
InChIKeyDLQSOJPCLBPXNQ-UHFFFAOYSA-N
MW561.51 g/mol
LogP3.39
Rot. Bonds4

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

1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745784) has the molecular formula C20H25F6N5O5S and a molecular weight of 561.51 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745784
Molecular FormulaC20H25F6N5O5S
Molecular Weight561.51 g/mol
Exact Mass561.15
IUPAC Name1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)NCc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5OS.2C2HF3O2/c1-19(2)16(22)17-9-14-15-11-20(10-13-5-3-8-23-13)6-4-7-21(15)12-18-14;2*3-2(4,5)1(6)7/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,17,22);2*(H,6,7)
InChIKeyDLQSOJPCLBPXNQ-UHFFFAOYSA-N
XLogP3.39
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 118745784) is 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)NCc1ncn2c1CN(Cc1cccs1)CCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DLQSOJPCLBPXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5OS.2C2HF3O2/c1-19(2)16(22)17-9-14-15-11-20(10-13-5-3-8-23-13)6-4-7-21(15)12-18-14;2*3-2(4,5)1(6)7/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,17,22);2*(H,6,7).
What are the key properties of 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid)?
1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.51 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).