1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione

C25H27N3O2S — CID 56564514

IUPAC1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H27N3O2S/c29-24(9-10-25(30)28-15-16-31-23-8-4-3-7-22(23)28)27-13-11-18(12-14-27)20-17-26-21-6-2-1-5-19(20)21/h1-8,17-18,26H,9-16H2
InChIKeyPNMYDUYWPPQOEU-UHFFFAOYSA-N
MW433.58 g/mol
LogP4.79
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 56564514) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione
PubChem CID56564514
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCSc2ccccc21)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C25H27N3O2S/c29-24(9-10-25(30)28-15-16-31-23-8-4-3-7-22(23)28)27-13-11-18(12-14-27)20-17-26-21-6-2-1-5-19(20)21/h1-8,17-18,26H,9-16H2
InChIKeyPNMYDUYWPPQOEU-UHFFFAOYSA-N
XLogP4.79
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N'-[2-(1H-indol-3-yl)acetyl]-4-oxobutanehydrazide
CID 56562120
3-(4-chlorophenoxy)-1-[4-(1H-indol-3-yl)piperidin-1-yl]propan-1-one
CID 55910561
2-(4-fluorophenyl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 84559815
1-[3-(1H-indol-3-yl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 110711034
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-piperidin-4-yloxypropan-1-one
CID 63902973
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 155248386
3-[3-[4-(1H-indol-3-yl)piperidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 24609034
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
1-[4-(1H-indol-3-yl)piperidin-1-yl]-2-(2-nitrophenyl)ethanone
CID 84558827
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
CID 24599123
4-(1H-indol-3-yl)-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)butan-1-one
CID 43035175

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione (CID 56564514) is 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCSc2ccccc21)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione?
The InChIKey is PNMYDUYWPPQOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c29-24(9-10-25(30)28-15-16-31-23-8-4-3-7-22(23)28)27-13-11-18(12-14-27)20-17-26-21-6-2-1-5-19(20)21/h1-8,17-18,26H,9-16H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione?
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 433.58 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(1H-indol-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 56564514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).