2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride

C17H24Cl2N4OS — CID 171331019

IUPAC2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nnc(C)s4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C17H22N4OS.2ClH/c1-11-18-19-17(23-11)21-9-13-8-20(2)16(15(13)10-21)12-4-6-14(22-3)7-5-12;;/h4-7,13,15-16H,8-10H2,1-3H3;2*1H/t13-,15+,16+;;/m0../s1
InChIKeyNSEQVHXGKZCRHU-IZQURSCRSA-N
MW403.38 g/mol
LogP3.44
Rot. Bonds3

About 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride

2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride (PubChem CID 171331019) has the molecular formula C17H24Cl2N4OS and a molecular weight of 403.38 g/mol. Its IUPAC name is 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride.

Molecular Properties

Compound Name2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
PubChem CID171331019
Molecular FormulaC17H24Cl2N4OS
Molecular Weight403.38 g/mol
Exact Mass402.10
IUPAC Name2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4nnc(C)s4)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C17H22N4OS.2ClH/c1-11-18-19-17(23-11)21-9-13-8-20(2)16(15(13)10-21)12-4-6-14(22-3)7-5-12;;/h4-7,13,15-16H,8-10H2,1-3H3;2*1H/t13-,15+,16+;;/m0../s1
InChIKeyNSEQVHXGKZCRHU-IZQURSCRSA-N
XLogP3.44
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.38
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
CID 171709977
6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
CID 171330097
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(5-propylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329934
4-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-methylpyrrolo[2,3-b]pyridine;dihydrochloride
CID 171330111
5-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenyl-1,2,4-oxadiazole;hydrochloride
CID 171708283
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
5-[[(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methyl]-2-pyrrolidin-1-yl-1,3-thiazole;dihydrochloride
CID 171329781
6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride
CID 171330744
2-[(1R,2S,6R,9R)-6-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-methyl-1,3,4-thiadiazole
CID 166619406
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329740
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708057
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329615

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride?
The IUPAC name of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride (CID 171331019) is 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride.
What is the SMILES notation for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride?
The canonical SMILES for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride is COc1ccc([C@@H]2[C@@H]3CN(c4nnc(C)s4)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride?
The InChIKey is NSEQVHXGKZCRHU-IZQURSCRSA-N. The full InChI is InChI=1S/C17H22N4OS.2ClH/c1-11-18-19-17(23-11)21-9-13-8-20(2)16(15(13)10-21)12-4-6-14(22-3)7-5-12;;/h4-7,13,15-16H,8-10H2,1-3H3;2*1H/t13-,15+,16+;;/m0../s1.
What are the key properties of 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride?
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride has a molecular weight of 403.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-methyl-1,3,4-thiadiazole;dihydrochloride is sourced from PubChem (CID 171331019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).