10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

C26H36N4O3S — CID 15057347

IUPAC10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCCN(CC)CCOCCC1CCCCN1C(=O)N1c2ccccc2NC(=O)c2csc(C)c21
InChIInChI=1S/C26H36N4O3S/c1-4-28(5-2)15-17-33-16-13-20-10-8-9-14-29(20)26(32)30-23-12-7-6-11-22(23)27-25(31)21-18-34-19(3)24(21)30/h6-7,11-12,18,20H,4-5,8-10,13-17H2,1-3H3,(H,27,31)
InChIKeyLJDSWQAISWWDMY-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.48
Rot. Bonds8

About 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 15057347) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
PubChem CID15057347
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Name10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCCN(CC)CCOCCC1CCCCN1C(=O)N1c2ccccc2NC(=O)c2csc(C)c21
InChIInChI=1S/C26H36N4O3S/c1-4-28(5-2)15-17-33-16-13-20-10-8-9-14-29(20)26(32)30-23-12-7-6-11-22(23)27-25(31)21-18-34-19(3)24(21)30/h6-7,11-12,18,20H,4-5,8-10,13-17H2,1-3H3,(H,27,31)
InChIKeyLJDSWQAISWWDMY-UHFFFAOYSA-N
XLogP5.48
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

11-[2-[2-[3-(diethylamino)propyl-methylamino]ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 15057340
10-(2-ethyl-2,7-diazaspiro[3.4]octane-7-carbonyl)-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 15107520
1-methyl-10-[2-(4-methylpiperazin-1-yl)acetyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one dichloride
CID 51371251
11-[2-[ethyl-[2-(1-methylpyrrolidin-2-yl)ethyl]amino]acetyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 14674792
11-[2-[2-[4-(diethylamino)butyl]piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
CID 14374298
11-[11-(diethylamino)undecanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 11744446
(2S)-2-[2-(diethylamino)ethyl]pyrrolidine-1-carboxylic acid
CID 126573244
11-[3-(2-methylpiperidin-1-yl)propanoyl]-5H-benzo[b][1,4]benzodiazepin-6-one
CID 12834701
11-[3-[2-(dibutylamino)ethyl]piperidine-1-carbonyl]-6H-pyrido[3,2-c][1,5]benzodiazepin-5-one
CID 23048776
10-[2-[2-(diethylamino)ethyl-ethylamino]acetyl]-1,3-dimethyl-5H-pyrazolo[5,4-c][1,5]benzodiazepin-4-one
CID 20549900
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 20503779
10-[2-[2-[(dimethylamino)methyl]piperidin-1-yl]acetyl]-3,5-dihydro-1H-thieno[3,4-c][1,5]benzodiazepin-4-one
CID 150210505

Frequently Asked Questions

What is the IUPAC name of 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (CID 15057347) is 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is CCN(CC)CCOCCC1CCCCN1C(=O)N1c2ccccc2NC(=O)c2csc(C)c21.
What is the InChIKey of 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is LJDSWQAISWWDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-4-28(5-2)15-17-33-16-13-20-10-8-9-14-29(20)26(32)30-23-12-7-6-11-22(23)27-25(31)21-18-34-19(3)24(21)30/h6-7,11-12,18,20H,4-5,8-10,13-17H2,1-3H3,(H,27,31).
What are the key properties of 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 484.67 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-[2-[2-(diethylamino)ethoxy]ethyl]piperidine-1-carbonyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 15057347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).