(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C16H18N4O2S — CID 126461516

IUPAC(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc4ccccc4s3)CN2C1=O
InChIInChI=1S/C16H18N4O2S/c1-9-16(22)20-8-10(6-12(20)15(21)18-9)17-7-14-19-11-4-2-3-5-13(11)23-14/h2-5,9-10,12,17H,6-8H2,1H3,(H,18,21)/t9-,10-,12-/m0/s1
InChIKeyRQCFYSSNQJBBPU-NHCYSSNCSA-N
MW330.41 g/mol
LogP0.87
Rot. Bonds3

About (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126461516) has the molecular formula C16H18N4O2S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126461516
Molecular FormulaC16H18N4O2S
Molecular Weight330.41 g/mol
Exact Mass330.12
IUPAC Name(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc4ccccc4s3)CN2C1=O
InChIInChI=1S/C16H18N4O2S/c1-9-16(22)20-8-10(6-12(20)15(21)18-9)17-7-14-19-11-4-2-3-5-13(11)23-14/h2-5,9-10,12,17H,6-8H2,1H3,(H,18,21)/t9-,10-,12-/m0/s1
InChIKeyRQCFYSSNQJBBPU-NHCYSSNCSA-N
XLogP0.87
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Related Compounds

(3S,7S,8aS)-7-[(2-chlorophenyl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857667
N-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501242
N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
5-(1,3-benzothiazol-2-ylmethylamino)-1-methylpiperidin-2-one
CID 64656359
(3R,7S,8aS)-3-methyl-7-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859495
(3R,7S,8aS)-7-(1-benzothiophen-2-ylmethylamino)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853289
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine
CID 79942790
N-(1,3-benzothiazol-2-ylmethyl)-3,3,5-trimethylcyclohexan-1-amine
CID 43080809
N-(1,3-benzothiazol-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 28665108
N-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 80692058
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-naphthalen-1-ylurea
CID 126462056

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126461516) is (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3nc4ccccc4s3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is RQCFYSSNQJBBPU-NHCYSSNCSA-N. The full InChI is InChI=1S/C16H18N4O2S/c1-9-16(22)20-8-10(6-12(20)15(21)18-9)17-7-14-19-11-4-2-3-5-13(11)23-14/h2-5,9-10,12,17H,6-8H2,1H3,(H,18,21)/t9-,10-,12-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 330.41 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126461516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).