2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

C22H27F3N6O6S — CID 155869136

IUPAC2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O4S.C2HF3O2/c1-21-18(27)12-25-11-16-19(20(28)24-9-8-14(10-24)23(2)3)22-13-26(16)15-6-4-5-7-17(15)31(25,29)30;3-2(4,5)1(6)7/h4-7,13-14H,8-12H2,1-3H3,(H,21,27);(H,6,7)
InChIKeyZAKCHLNTCYCYLH-UHFFFAOYSA-N
MW560.56 g/mol
LogP0.53
Rot. Bonds4

About 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155869136) has the molecular formula C22H27F3N6O6S and a molecular weight of 560.56 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155869136
Molecular FormulaC22H27F3N6O6S
Molecular Weight560.56 g/mol
Exact Mass560.17
IUPAC Name2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O4S.C2HF3O2/c1-21-18(27)12-25-11-16-19(20(28)24-9-8-14(10-24)23(2)3)22-13-26(16)15-6-4-5-7-17(15)31(25,29)30;3-2(4,5)1(6)7/h4-7,13-14H,8-12H2,1-3H3,(H,21,27);(H,6,7)
InChIKeyZAKCHLNTCYCYLH-UHFFFAOYSA-N
XLogP0.53
TPSA145.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.56
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[3-(dimethylamino)pyrrolidin-1-yl]-[5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
CID 131651837
[3-(dimethylamino)pyrrolidin-1-yl]-[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]methanone
CID 131661663
N,N-dimethyl-2-[3-(3-methylpiperidine-1-carbonyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetamide
CID 134068759
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
methyl 2-[6,6-dioxo-3-(pyridin-2-ylcarbamoyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]acetate;2,2,2-trifluoroacetic acid
CID 155856875
N-[2-(dimethylamino)ethyl]-5-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155835604
5-(3-methylbutyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxylic acid
CID 118741149
5-[2-(dimethylamino)-2-oxoethyl]-N-ethyl-N-methyl-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97443064
5-(cyclopropylmethyl)-6,6-dioxo-N-(pyridin-3-ylmethyl)-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851756
[5-(cyclopropylmethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-[(2S)-2-methylpiperidin-1-yl]methanone
CID 97442953
N-[2-(dimethylamino)ethyl]-5-(2-methylpropyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepine-3-carboxamide
CID 97442888
[5-(2-methoxyethyl)-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-3-yl]-(2-methylpiperidin-1-yl)methanone
CID 155902046

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 155869136) is 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)CN1Cc2c(C(=O)N3CCC(N(C)C)C3)ncn2-c2ccccc2S1(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZAKCHLNTCYCYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O4S.C2HF3O2/c1-21-18(27)12-25-11-16-19(20(28)24-9-8-14(10-24)23(2)3)22-13-26(16)15-6-4-5-7-17(15)31(25,29)30;3-2(4,5)1(6)7/h4-7,13-14H,8-12H2,1-3H3,(H,21,27);(H,6,7).
What are the key properties of 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.56 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-6,6-dioxo-4H-imidazo[5,1-d][1,2,5]benzothiadiazepin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155869136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).