(3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

C13H17N3O2S — CID 163311883

IUPAC(3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCCCc1nc(C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)cs1
InChIInChI=1S/C13H17N3O2S/c1-2-3-11-15-10(7-19-11)13(18)16-5-8-4-14-12(17)9(8)6-16/h7-9H,2-6H2,1H3,(H,14,17)/t8-,9+/m0/s1
InChIKeyDLAUJMGUYZYCLK-DTWKUNHWSA-N
MW279.37 g/mol
LogP0.91
Rot. Bonds3

About (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one

(3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (PubChem CID 163311883) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
PubChem CID163311883
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name(3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
SMILESCCCc1nc(C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)cs1
InChIInChI=1S/C13H17N3O2S/c1-2-3-11-15-10(7-19-11)13(18)16-5-8-4-14-12(17)9(8)6-16/h7-9H,2-6H2,1H3,(H,14,17)/t8-,9+/m0/s1
InChIKeyDLAUJMGUYZYCLK-DTWKUNHWSA-N
XLogP0.91
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one 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

[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72900431
[3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 156604168
N-[(3S,4R)-4-(4-methylphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]acetamide
CID 70722373
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414
(3-methoxypiperidin-1-yl)-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72865941
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[2-(2-aminoethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120633481
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928
[(3R,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 135110554
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 77085528
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 120659684
[2-(aminomethyl)-1,3-thiazol-4-yl]-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220790
4-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-3-ethylpiperazin-2-one;hydrochloride
CID 120630860

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one (CID 163311883) is (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is CCCc1nc(C(=O)N2C[C@@H]3CNC(=O)[C@@H]3C2)cs1.
What is the InChIKey of (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
The InChIKey is DLAUJMGUYZYCLK-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-2-3-11-15-10(7-19-11)13(18)16-5-8-4-14-12(17)9(8)6-16/h7-9H,2-6H2,1H3,(H,14,17)/t8-,9+/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one?
(3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one has a molecular weight of 279.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-propyl-1,3-thiazole-4-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 163311883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).