3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

C19H18N4O2S — CID 34811273

IUPAC3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCCSc2ccccc21
InChIInChI=1S/C19H18N4O2S/c24-18(22-11-5-13-26-17-9-4-3-8-16(17)22)10-12-23-19(25)14-6-1-2-7-15(14)20-21-23/h1-4,6-9H,5,10-13H2
InChIKeyNKJAGBKXUMGOBT-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.71
Rot. Bonds3

About 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 34811273) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID34811273
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESO=C(CCn1nnc2ccccc2c1=O)N1CCCSc2ccccc21
InChIInChI=1S/C19H18N4O2S/c24-18(22-11-5-13-26-17-9-4-3-8-16(17)22)10-12-23-19(25)14-6-1-2-7-15(14)20-21-23/h1-4,6-9H,5,10-13H2
InChIKeyNKJAGBKXUMGOBT-UHFFFAOYSA-N
XLogP2.71
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[3-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 51262022
3-[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 8006440
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
N,N-diethyl-1-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55447787
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 30972023
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
3-(2-oxo-2-phenothiazin-10-ylethyl)-1,2,3-benzotriazin-4-one
CID 38934577
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
3-[6-(azepan-1-yl)-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4911322
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120572620
4-(1,3-benzothiazol-2-yl)-1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
CID 30933468
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921695

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 34811273) is 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is O=C(CCn1nnc2ccccc2c1=O)N1CCCSc2ccccc21.
What is the InChIKey of 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is NKJAGBKXUMGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c24-18(22-11-5-13-26-17-9-4-3-8-16(17)22)10-12-23-19(25)14-6-1-2-7-15(14)20-21-23/h1-4,6-9H,5,10-13H2.
What are the key properties of 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 366.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 34811273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).