N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O7S — CID 155868749

IUPACN-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1Cc2c(C(=O)NCCN(C)C)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O3S.2C2HF3O2/c1-4-21-11-14-16(17(23)18-9-10-20(2)3)19-12-22(14)13-7-5-6-8-15(13)26(21,24)25;2*3-2(4,5)1(6)7/h5-8,12H,4,9-11H2,1-3H3,(H,18,23);2*(H,6,7)
InChIKeyLWEDZOGEGSZDNI-UHFFFAOYSA-N
MW605.51 g/mol
LogP1.95
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868749) has the molecular formula C21H25F6N5O7S and a molecular weight of 605.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155868749
Molecular FormulaC21H25F6N5O7S
Molecular Weight605.51 g/mol
Exact Mass605.14
IUPAC NameN-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1Cc2c(C(=O)NCCN(C)C)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O3S.2C2HF3O2/c1-4-21-11-14-16(17(23)18-9-10-20(2)3)19-12-22(14)13-7-5-6-8-15(13)26(21,24)25;2*3-2(4,5)1(6)7/h5-8,12H,4,9-11H2,1-3H3,(H,18,23);2*(H,6,7)
InChIKeyLWEDZOGEGSZDNI-UHFFFAOYSA-N
XLogP1.95
TPSA162.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.51
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155868749) is N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCN1Cc2c(C(=O)NCCN(C)C)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LWEDZOGEGSZDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S.2C2HF3O2/c1-4-21-11-14-16(17(23)18-9-10-20(2)3)19-12-22(14)13-7-5-6-8-15(13)26(21,24)25;2*3-2(4,5)1(6)7/h5-8,12H,4,9-11H2,1-3H3,(H,18,23);2*(H,6,7).
What are the key properties of N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 605.51 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-5-ethyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).