1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

C17H18F3N3O3S — CID 118743460

IUPAC1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3OS.C2HF3O2/c1-17-6-7-18(10-13-3-2-5-16-15(13)17)14(19)9-12-4-8-20-11-12;3-2(4,5)1(6)7/h2-5,8,11H,6-7,9-10H2,1H3;(H,6,7)
InChIKeyHTDADTMBKUVJSC-UHFFFAOYSA-N
MW401.41 g/mol
LogP2.80
Rot. Bonds2

About 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid

1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743460) has the molecular formula C17H18F3N3O3S and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID118743460
Molecular FormulaC17H18F3N3O3S
Molecular Weight401.41 g/mol
Exact Mass401.10
IUPAC Name1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
SMILESCN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N3OS.C2HF3O2/c1-17-6-7-18(10-13-3-2-5-16-15(13)17)14(19)9-12-4-8-20-11-12;3-2(4,5)1(6)7/h2-5,8,11H,6-7,9-10H2,1H3;(H,6,7)
InChIKeyHTDADTMBKUVJSC-UHFFFAOYSA-N
XLogP2.80
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(3-Methyl-2-thienyl)carbonyl]-4-(2-pyridinyl)piperazine
CID 3283010
(4-Ethyl-5-methylthiophen-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16573255
1-(Thiophen-2-yl)-4-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}butane-1,4-dione
CID 8933814
(1,1-Dioxothian-4-yl)-[2-(5-methylthiophen-2-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 118013392
(5-Methyl-4-propylthiophen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 9166745
4-Thiophen-2-yl-1-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]butan-1-one
CID 71523424
7-Pyridin-2-yl-2-(thiophen-3-ylmethyl)-2,7-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742469
2-[[2-Oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]thio]acetic acid
CID 2815616
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methylthiophene-2-carboxamide
CID 45827633
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-2-thiophen-2-ylacetamide
CID 47026748
2-[4-(3-Thiophen-2-ylpropanoyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 53506770
4-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl}thiophene-2-carboxamide
CID 76148929

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid (CID 118743460) is 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is CN1CCN(C(=O)Cc2ccsc2)Cc2cccnc21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HTDADTMBKUVJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS.C2HF3O2/c1-17-6-7-18(10-13-3-2-5-16-15(13)17)14(19)9-12-4-8-20-11-12;3-2(4,5)1(6)7/h2-5,8,11H,6-7,9-10H2,1H3;(H,6,7).
What are the key properties of 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid?
1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 401.41 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl)-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).