[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

C12H18N4OS — CID 70742759

IUPAC[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)cs1
InChIInChI=1S/C12H18N4OS/c1-13-12-14-9(7-18-12)11(17)16-5-8-3-4-15(2)10(8)6-16/h7-8,10H,3-6H2,1-2H3,(H,13,14)/t8-,10+/m0/s1
InChIKeyIOFGQJKZJLONAD-WCBMZHEXSA-N
MW266.37 g/mol
LogP0.96
Rot. Bonds2

About [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone

[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (PubChem CID 70742759) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
PubChem CID70742759
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)cs1
InChIInChI=1S/C12H18N4OS/c1-13-12-14-9(7-18-12)11(17)16-5-8-3-4-15(2)10(8)6-16/h7-8,10H,3-6H2,1-2H3,(H,13,14)/t8-,10+/m0/s1
InChIKeyIOFGQJKZJLONAD-WCBMZHEXSA-N
XLogP0.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone with MolForge

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Related Compounds

N-cyclopropyl-2-(isopentylamino)thiazole-4-carboxamide
CID 51044390
2-(cyclopropylamino)-N-isopentylthiazole-4-carboxamide
CID 52898270
(3aS,6aS)-N-cyclopropyl-1-(1,3-thiazole-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
CID 97508571
N-Ethyl-2-(pyrrolidin-1-YL)-1,3-thiazole-4-carboxamide
CID 53015896
N-Methyl-2-(pyrrolidin-1-YL)-1,3-thiazole-4-carboxamide
CID 53015898
N-Cyclohexyl-2-(pyrrolidin-1-YL)-1,3-thiazole-4-carboxamide
CID 53015899
N-Cyclopentyl-2-(pyrrolidin-1-YL)-1,3-thiazole-4-carboxamide
CID 53015900
2-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,3-thiazole-4-carboxamide
CID 45816141
2-acetamido-N-methyl-N-(4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 45884210
N-[rel-(1R,3R)-3-aminocyclopentyl]-2-(methylamino)-1,3-thiazole-4-carboxamide hydrochloride
CID 56749844
4-{[(3R*,4S*)-3-amino-4-cyclopropyl-1-pyrrolidinyl]carbonyl}-N-methyl-1,3-thiazol-2-amine
CID 72902886
4-{[(3R*,4S*)-3-amino-4-propylpyrrolidin-1-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine
CID 72910931

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (CID 70742759) is [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is CNc1nc(C(=O)N2C[C@@H]3CCN(C)[C@@H]3C2)cs1.
What is the InChIKey of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The InChIKey is IOFGQJKZJLONAD-WCBMZHEXSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-13-12-14-9(7-18-12)11(17)16-5-8-3-4-15(2)10(8)6-16/h7-8,10H,3-6H2,1-2H3,(H,13,14)/t8-,10+/m0/s1.
What are the key properties of [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone has a molecular weight of 266.37 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 70742759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).