(3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

C17H26N4O2S — CID 137340989

IUPAC(3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCC(C)C[C@H](N)c1nc(C(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cs1
InChIInChI=1S/C17H26N4O2S/c1-10(2)7-13(18)15-19-14(9-24-15)17(23)21-8-12-5-4-6-20(12)16(22)11(21)3/h9-13H,4-8,18H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyIEGYARDXBWTAGE-AVGNSLFASA-N
MW350.49 g/mol
LogP2.02
Rot. Bonds4

About (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one

(3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (PubChem CID 137340989) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.

Molecular Properties

Compound Name(3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
PubChem CID137340989
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
SMILESCC(C)C[C@H](N)c1nc(C(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cs1
InChIInChI=1S/C17H26N4O2S/c1-10(2)7-13(18)15-19-14(9-24-15)17(23)21-8-12-5-4-6-20(12)16(22)11(21)3/h9-13H,4-8,18H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyIEGYARDXBWTAGE-AVGNSLFASA-N
XLogP2.02
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one with MolForge

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Related Compounds

[2-(1-aminobutyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 3713443
2-(1-amino-3-methylbutyl)-N-cycloheptyl-1,3-thiazole-4-carboxamide
CID 3849663
(3S,8aR)-3-methyl-2-(5-methylimidazo[1,2-a]pyridine-2-carbonyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137343036
(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
CID 154917434
(3S,8aS)-3-methyl-2-[2-(4-methylpiperidin-1-yl)acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137342711
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2,5-dimethylpiperidin-1-yl)methanone
CID 66389004
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylazepan-1-yl)methanone
CID 104689698
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 66389634
1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390837
[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazol-4-yl]-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]methanone
CID 170511587
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 3773363
(3R,8aR)-3-methyl-2-[2-[2-(trifluoromethyl)phenyl]acetyl]-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137337538

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The IUPAC name of (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one (CID 137340989) is (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one.
What is the SMILES notation for (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The canonical SMILES for (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is CC(C)C[C@H](N)c1nc(C(=O)N2C[C@@H]3CCCN3C(=O)[C@@H]2C)cs1.
What is the InChIKey of (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
The InChIKey is IEGYARDXBWTAGE-AVGNSLFASA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-10(2)7-13(18)15-19-14(9-24-15)17(23)21-8-12-5-4-6-20(12)16(22)11(21)3/h9-13H,4-8,18H2,1-3H3/t11-,12-,13-/m0/s1.
What are the key properties of (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one?
(3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one has a molecular weight of 350.49 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-2-[2-[(1S)-1-amino-3-methylbutyl]-1,3-thiazole-4-carbonyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one is sourced from PubChem (CID 137340989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).