[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

C24H24N4O3S — CID 55491631

IUPAC[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C24H24N4O3S/c29-24(28-14-11-21-19(15-28)17-5-1-3-7-20(17)25-21)16-9-12-27(13-10-16)23-18-6-2-4-8-22(18)32(30,31)26-23/h1-8,16,25H,9-15H2
InChIKeyJJSWXXNKOPZJCO-UHFFFAOYSA-N
MW448.55 g/mol
LogP2.91
Rot. Bonds1

About [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone

[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (PubChem CID 55491631) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.

Molecular Properties

Compound Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
PubChem CID55491631
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
SMILESO=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C24H24N4O3S/c29-24(28-14-11-21-19(15-28)17-5-1-3-7-20(17)25-21)16-9-12-27(13-10-16)23-18-6-2-4-8-22(18)32(30,31)26-23/h1-8,16,25H,9-15H2
InChIKeyJJSWXXNKOPZJCO-UHFFFAOYSA-N
XLogP2.91
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone with MolForge

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Related Compounds

(3-aminopiperidin-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone;hydrochloride
CID 119381671
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 86976049
[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 24597447
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542287
(4-benzyl-1,4-diazepan-1-yl)-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]methanone
CID 31946304
[(2S)-1-methylsulfonylpiperidin-2-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 51649026
[(4R)-2,2-dimethyloxan-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 7094073
(5S)-1-cyclopentyl-5-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)piperidin-2-one
CID 26318760
[1-(4-fluorobenzoyl)piperidin-3-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 42886803
4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one
CID 154839927
3-(1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbonyl)-3,4-dihydroisochromen-1-one
CID 42934976
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(2-ethylpiperidin-1-yl)methanone
CID 47005349

Frequently Asked Questions

What is the IUPAC name of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The IUPAC name of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone (CID 55491631) is [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone.
What is the SMILES notation for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The canonical SMILES for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is O=C(C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
The InChIKey is JJSWXXNKOPZJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c29-24(28-14-11-21-19(15-28)17-5-1-3-7-20(17)25-21)16-9-12-27(13-10-16)23-18-6-2-4-8-22(18)32(30,31)26-23/h1-8,16,25H,9-15H2.
What are the key properties of [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone?
[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone has a molecular weight of 448.55 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone is sourced from PubChem (CID 55491631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).