N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

C18H25F3N4O4S2 — CID 118743447

IUPACN-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1ncn2c1CN(S(=O)(=O)c1cccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S2.C2HF3O2/c1-13(2)18(3)10-14-15-11-20(8-5-7-19(15)12-17-14)24(21,22)16-6-4-9-23-16;3-2(4,5)1(6)7/h4,6,9,12-13H,5,7-8,10-11H2,1-3H3;(H,6,7)
InChIKeyKLVCXPZZOXNFIU-UHFFFAOYSA-N
MW482.55 g/mol
LogP3.01
Rot. Bonds5

About N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 118743447) has the molecular formula C18H25F3N4O4S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID118743447
Molecular FormulaC18H25F3N4O4S2
Molecular Weight482.55 g/mol
Exact Mass482.13
IUPAC NameN-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1ncn2c1CN(S(=O)(=O)c1cccs1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2S2.C2HF3O2/c1-13(2)18(3)10-14-15-11-20(8-5-7-19(15)12-17-14)24(21,22)16-6-4-9-23-16;3-2(4,5)1(6)7/h4,6,9,12-13H,5,7-8,10-11H2,1-3H3;(H,6,7)
InChIKeyKLVCXPZZOXNFIU-UHFFFAOYSA-N
XLogP3.01
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;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 N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 118743447) is N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is CC(C)N(C)Cc1ncn2c1CN(S(=O)(=O)c1cccs1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KLVCXPZZOXNFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S2.C2HF3O2/c1-13(2)18(3)10-14-15-11-20(8-5-7-19(15)12-17-14)24(21,22)16-6-4-9-23-16;3-2(4,5)1(6)7/h4,6,9,12-13H,5,7-8,10-11H2,1-3H3;(H,6,7).
What are the key properties of N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 482.55 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(8-thiophen-2-ylsulfonyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).