[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone

C22H28N4OS — CID 171912569

IUPAC[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H28N4OS/c1-24-20(7-10-23-24)22(27)26-14-17-13-25(18-8-11-28-12-9-18)15-19(17)21(26)16-5-3-2-4-6-16/h2-7,10,17-19,21H,8-9,11-15H2,1H3/t17-,19-,21+/m0/s1
InChIKeyFHORRQZUBCZLOR-HFSMHLIXSA-N
MW396.56 g/mol
LogP3.06
Rot. Bonds3

About [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone

[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 171912569) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID171912569
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCn1nccc1C(=O)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C22H28N4OS/c1-24-20(7-10-23-24)22(27)26-14-17-13-25(18-8-11-28-12-9-18)15-19(17)21(26)16-5-3-2-4-6-16/h2-7,10,17-19,21H,8-9,11-15H2,1H3/t17-,19-,21+/m0/s1
InChIKeyFHORRQZUBCZLOR-HFSMHLIXSA-N
XLogP3.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone 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

[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrrol-2-yl)methanone
CID 171912869
[(3aR,4R,6aS)-2-(1,1-dioxothian-4-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(furan-3-yl)methanone
CID 171909630
(3aR,4S,6aS)-5-(cyclopropylmethylsulfonyl)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 171387617
1-[(3S)-4-(2-methylpyrazole-3-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124986438
[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110137678
(2-methylpyrazol-3-yl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 124995782
1-(2-methylpyrazole-3-carbonyl)azetidine-2-carboxylic acid
CID 131052375
3-(2-methylpyrazole-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43664825
1-[(2S,3aR,8aS)-4-(2-methylpyrazole-3-carbonyl)-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]ethanone
CID 110137405
[(3aR,4S,6aS)-4-(2-methylphenyl)-2-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-3-ylmethanone
CID 171908837
1-(2-methylpyrazole-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918339
[(3aR,4S,6aS)-2-(cyclohexylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 171913555

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone (CID 171912569) is [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone is Cn1nccc1C(=O)N1C[C@@H]2CN(C3CCSCC3)C[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is FHORRQZUBCZLOR-HFSMHLIXSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-24-20(7-10-23-24)22(27)26-14-17-13-25(18-8-11-28-12-9-18)15-19(17)21(26)16-5-3-2-4-6-16/h2-7,10,17-19,21H,8-9,11-15H2,1H3/t17-,19-,21+/m0/s1.
What are the key properties of [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone?
[(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 396.56 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6aS)-4-phenyl-2-(thian-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 171912569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).