1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone

C24H29N3OS2 — CID 99100066

IUPAC1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN(CC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1
InChIInChI=1S/C24H29N3OS2/c1-17-6-3-11-26(15-17)16-22(28)27-24(21-10-5-13-30-21)20-9-2-7-18(23(20)25-27)14-19-8-4-12-29-19/h4-5,8,10,12-14,17,20,24H,2-3,6-7,9,11,15-16H2,1H3/b18-14+/t17-,20+,24-/m1/s1
InChIKeyMZIWRSXHNVMYEY-APRZANMYSA-N
MW439.65 g/mol
LogP5.66
Rot. Bonds4

About 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone

1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone (PubChem CID 99100066) has the molecular formula C24H29N3OS2 and a molecular weight of 439.65 g/mol. Its IUPAC name is 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone
PubChem CID99100066
Molecular FormulaC24H29N3OS2
Molecular Weight439.65 g/mol
Exact Mass439.18
IUPAC Name1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone
SMILESC[C@@H]1CCCN(CC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1
InChIInChI=1S/C24H29N3OS2/c1-17-6-3-11-26(15-17)16-22(28)27-24(21-10-5-13-30-21)20-9-2-7-18(23(20)25-27)14-19-8-4-12-29-19/h4-5,8,10,12-14,17,20,24H,2-3,6-7,9,11,15-16H2,1H3/b18-14+/t17-,20+,24-/m1/s1
InChIKeyMZIWRSXHNVMYEY-APRZANMYSA-N
XLogP5.66
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone 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

1-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]piperidine-4-carboxamide
CID 118130871
4-oxo-4-[(7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]butanoic acid
CID 6532936
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 84582782
2-[2-oxo-2-[(7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6377517
(4-tert-butylphenyl)-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 3359079
1-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 100863128
1-[(3S,3aS,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
CID 26857347
2-(2-chlorophenyl)sulfanyl-1-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 5155816
(5R)-3-[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl]-5-hexyl-5-methylimidazolidine-2,4-dione
CID 99098375
[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 3906879
[2-oxo-2-[3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 3438359
[2-[(3R,3aR,7Z)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 100851317

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone (CID 99100066) is 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone is C[C@@H]1CCCN(CC(=O)N2N=C3/C(=C/c4cccs4)CCC[C@@H]3[C@@H]2c2cccs2)C1.
What is the InChIKey of 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is MZIWRSXHNVMYEY-APRZANMYSA-N. The full InChI is InChI=1S/C24H29N3OS2/c1-17-6-3-11-26(15-17)16-22(28)27-24(21-10-5-13-30-21)20-9-2-7-18(23(20)25-27)14-19-8-4-12-29-19/h4-5,8,10,12-14,17,20,24H,2-3,6-7,9,11,15-16H2,1H3/b18-14+/t17-,20+,24-/m1/s1.
What are the key properties of 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone?
1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 439.65 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7E)-3-thiophen-2-yl-7-(thiophen-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 99100066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).