10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

C22H29N3O2S — CID 20503779

IUPAC10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCCCCN(CCCC)CCC(=O)N1c2ccccc2NC(=O)c2cscc21
InChIInChI=1S/C22H29N3O2S/c1-3-5-12-24(13-6-4-2)14-11-21(26)25-19-10-8-7-9-18(19)23-22(27)17-15-28-16-20(17)25/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,23,27)
InChIKeyWYLYPBNSJVXJEX-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.27
Rot. Bonds9

About 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one

10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (PubChem CID 20503779) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.

Molecular Properties

Compound Name10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
PubChem CID20503779
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
SMILESCCCCN(CCCC)CCC(=O)N1c2ccccc2NC(=O)c2cscc21
InChIInChI=1S/C22H29N3O2S/c1-3-5-12-24(13-6-4-2)14-11-21(26)25-19-10-8-7-9-18(19)23-22(27)17-15-28-16-20(17)25/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,23,27)
InChIKeyWYLYPBNSJVXJEX-UHFFFAOYSA-N
XLogP5.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one with MolForge

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Related Compounds

Telenzepine
CID 5387
10H-Thieno(3,4-b)(1,5)benzodiazepin-10-one, 4,9-dihydro-4-((4-methyl-1-piperazinyl)acetyl)-
CID 3067217
7-Chloro-5,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-one
CID 619526
3-methyl-N-[2-(pyrrolidin-1-yl)phenyl]thiophene-2-carboxamide
CID 24983095
Telenzepine dihydrochloride
CID 6419995
N-[2-(1-azepanylcarbonyl)-3-thienyl]benzenecarboxamide
CID 3746408
Telenzepine hydrochloride
CID 182856
10-[2-[4-(10-aminodecyl)piperazin-1-yl]acetyl]-1-methyl-5H-thieno[3,4-b][1,5]benzodiazepin-4-one
CID 9892600
N-[6-(2-aminoanilino)-6-oxohexyl]thiophene-3-carboxamide
CID 60207635
LY-301664
CID 29978685
Xsuukhuxkqigrw-uhfffaoysa-
CID 12438958
4-methyl-5-(thiophene-2-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 2814939

Frequently Asked Questions

What is the IUPAC name of 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The IUPAC name of 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one (CID 20503779) is 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one.
What is the SMILES notation for 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The canonical SMILES for 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is CCCCN(CCCC)CCC(=O)N1c2ccccc2NC(=O)c2cscc21.
What is the InChIKey of 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
The InChIKey is WYLYPBNSJVXJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-3-5-12-24(13-6-4-2)14-11-21(26)25-19-10-8-7-9-18(19)23-22(27)17-15-28-16-20(17)25/h7-10,15-16H,3-6,11-14H2,1-2H3,(H,23,27).
What are the key properties of 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one?
10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one has a molecular weight of 399.56 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(dibutylamino)propanoyl]-5H-thieno[3,4-b][1,5]benzodiazepin-4-one is sourced from PubChem (CID 20503779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).