[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone

C17H21N5O2S — CID 155963721

IUPAC[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CN(C(=O)c4csc(N)n4)C[C@H]3C2)n1C
InChIInChI=1S/C17H21N5O2S/c1-10-3-4-14(20(10)2)16(24)22-7-11-5-21(6-12(11)8-22)15(23)13-9-25-17(18)19-13/h3-4,9,11-12H,5-8H2,1-2H3,(H2,18,19)/t11-,12+
InChIKeyYYYMFDXAKCCYOH-TXEJJXNPSA-N
MW359.46 g/mol
LogP1.22
Rot. Bonds2

About [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone

[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone (PubChem CID 155963721) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone
PubChem CID155963721
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@H]3CN(C(=O)c4csc(N)n4)C[C@H]3C2)n1C
InChIInChI=1S/C17H21N5O2S/c1-10-3-4-14(20(10)2)16(24)22-7-11-5-21(6-12(11)8-22)15(23)13-9-25-17(18)19-13/h3-4,9,11-12H,5-8H2,1-2H3,(H2,18,19)/t11-,12+
InChIKeyYYYMFDXAKCCYOH-TXEJJXNPSA-N
XLogP1.22
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone with MolForge

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Related Compounds

2-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]propanoic acid
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(2-amino-1,3-thiazol-4-yl)-(azepan-1-yl)methanone
CID 62793149
(2-amino-1,3-thiazol-4-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63167267
(2-amino-1,3-thiazol-4-yl)-(3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114408809
[4-(2-amino-1,3-thiazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 62787370
[1-(2-amino-1,3-thiazole-4-carbonyl)piperidin-4-yl]carbamic acid
CID 134208778
ethyl 1-(2-amino-1,3-thiazole-4-carbonyl)piperidine-4-carboxylate
CID 62788546
(2-amino-1,3-thiazol-4-yl)-(3-methoxypiperidin-1-yl)methanone
CID 102957562
1-(1,5-dimethylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228223
(2-amino-1,3-thiazol-4-yl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62787759
1-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309150
methyl N-[1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]carbamate
CID 113402195

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone?
The IUPAC name of [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone (CID 155963721) is [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone?
The canonical SMILES for [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone is Cc1ccc(C(=O)N2C[C@H]3CN(C(=O)c4csc(N)n4)C[C@H]3C2)n1C.
What is the InChIKey of [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone?
The InChIKey is YYYMFDXAKCCYOH-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-10-3-4-14(20(10)2)16(24)22-7-11-5-21(6-12(11)8-22)15(23)13-9-25-17(18)19-13/h3-4,9,11-12H,5-8H2,1-2H3,(H2,18,19)/t11-,12+.
What are the key properties of [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone?
[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone has a molecular weight of 359.46 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone is sourced from PubChem (CID 155963721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).