7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one

C20H21N5O2S — CID 75201415

IUPAC7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
SMILESO=C1CNCc2cc(/C=C/C(=O)N3CCC(=Cc4nccs4)CC3)cnc2N1
InChIInChI=1S/C20H21N5O2S/c26-17-13-21-12-16-9-15(11-23-20(16)24-17)1-2-19(27)25-6-3-14(4-7-25)10-18-22-5-8-28-18/h1-2,5,8-11,21H,3-4,6-7,12-13H2,(H,23,24,26)/b2-1+
InChIKeyRFHISOGPRPUQLK-OWOJBTEDSA-N
MW395.49 g/mol
LogP2.30
Rot. Bonds3

About 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one

7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one (PubChem CID 75201415) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
PubChem CID75201415
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
SMILESO=C1CNCc2cc(/C=C/C(=O)N3CCC(=Cc4nccs4)CC3)cnc2N1
InChIInChI=1S/C20H21N5O2S/c26-17-13-21-12-16-9-15(11-23-20(16)24-17)1-2-19(27)25-6-3-14(4-7-25)10-18-22-5-8-28-18/h1-2,5,8-11,21H,3-4,6-7,12-13H2,(H,23,24,26)/b2-1+
InChIKeyRFHISOGPRPUQLK-OWOJBTEDSA-N
XLogP2.30
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,1'-cyclopropane]-2-one
CID 123785219
7-[3-oxo-3-[5-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 123589300
3-[(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methylidene]piperidin-1-yl]-3-oxoprop-1-enyl]-5,6,7,9-tetrahydropyrido[2,3-b]azepin-8-one
CID 75201981
6-[3-(azetidin-1-yl)-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 70926898
7-[(E)-3-[4-(5-fluoro-2-methoxyphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-oxoprop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one
CID 72792473
(E)-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoic acid;6-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one;hydrochloride
CID 161019761
6-[(E)-3-[4-[(3-chlorothiophen-2-yl)methyl]-3,6-dihydro-2H-pyridin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 71598783
1'-(2-hydroxyacetyl)-6-[3-oxo-3-[4-(1,2-thiazol-3-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 123143147
1'-butanoyl-6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one
CID 75202148
6-[(E)-3-oxo-3-[4-(thiophen-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]spiro[1,4-dihydro-1,8-naphthyridine-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 75201462
[1-[3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enoyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 78127681
6-[3-oxo-3-(3-thiophen-2-yloxyazetidin-1-yl)prop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
CID 123240353

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one (CID 75201415) is 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one is O=C1CNCc2cc(/C=C/C(=O)N3CCC(=Cc4nccs4)CC3)cnc2N1.
What is the InChIKey of 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
The InChIKey is RFHISOGPRPUQLK-OWOJBTEDSA-N. The full InChI is InChI=1S/C20H21N5O2S/c26-17-13-21-12-16-9-15(11-23-20(16)24-17)1-2-19(27)25-6-3-14(4-7-25)10-18-22-5-8-28-18/h1-2,5,8-11,21H,3-4,6-7,12-13H2,(H,23,24,26)/b2-1+.
What are the key properties of 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one?
7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one has a molecular weight of 395.49 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-oxo-3-[4-(1,3-thiazol-2-ylmethylidene)piperidin-1-yl]prop-1-enyl]-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 75201415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).