N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide

C21H18N4O4S2 — CID 30583227

IUPACN-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1
InChIInChI=1S/C21H18N4O4S2/c26-18(22-13-1-2-15-16(9-13)29-11-28-15)12-3-5-24(6-4-12)20(27)17-10-14-19(31-17)23-21-25(14)7-8-30-21/h1-2,7-10,12H,3-6,11H2,(H,22,26)
InChIKeyUWHQOEJUDJKWRC-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.83
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide

N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide (PubChem CID 30583227) has the molecular formula C21H18N4O4S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide
PubChem CID30583227
Molecular FormulaC21H18N4O4S2
Molecular Weight454.53 g/mol
Exact Mass454.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1
InChIInChI=1S/C21H18N4O4S2/c26-18(22-13-1-2-15-16(9-13)29-11-28-15)12-3-5-24(6-4-12)20(27)17-10-14-19(31-17)23-21-25(14)7-8-30-21/h1-2,7-10,12H,3-6,11H2,(H,22,26)
InChIKeyUWHQOEJUDJKWRC-UHFFFAOYSA-N
XLogP3.83
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(5-methylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410894
N-(1,3-benzodioxol-5-yl)-1-(5-methyl-4-propylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 41410677
5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraen-4-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029603
4-[4-(1,3-benzodioxol-5-ylcarbamoyl)piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119179810
N-(1,3-benzodioxol-5-yl)-1-(2-chloroquinoline-6-carbonyl)piperidine-4-carboxamide
CID 55731130
N-(1,3-benzodioxol-5-yl)-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 17224462
N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 30582350
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108643
N-(1,3-benzodioxol-5-yl)-1-(3-thiophen-2-ylpropanoyl)piperidine-4-carboxamide
CID 41411099
N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330684
N-(1,3-benzodioxol-5-yl)-1-(1,3-thiazol-5-ylmethyl)piperidine-4-carboxamide
CID 122138438
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108880

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide (CID 30583227) is N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide is O=C(Nc1ccc2c(c1)OCO2)C1CCN(C(=O)c2cc3c(nc4sccn43)s2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide?
The InChIKey is UWHQOEJUDJKWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O4S2/c26-18(22-13-1-2-15-16(9-13)29-11-28-15)12-3-5-24(6-4-12)20(27)17-10-14-19(31-17)23-21-25(14)7-8-30-21/h1-2,7-10,12H,3-6,11H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-4-carboxamide is sourced from PubChem (CID 30583227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).