1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C15H18N4OS — CID 103194483

IUPAC1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2cc(N3CCCC4C(=O)NCC43)c(N)cc2s1
InChIInChI=1S/C15H18N4OS/c1-8-18-11-6-12(10(16)5-14(11)21-8)19-4-2-3-9-13(19)7-17-15(9)20/h5-6,9,13H,2-4,7,16H2,1H3,(H,17,20)
InChIKeyDNYXGTRZDWHUBP-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.90
Rot. Bonds1

About 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194483) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194483
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2cc(N3CCCC4C(=O)NCC43)c(N)cc2s1
InChIInChI=1S/C15H18N4OS/c1-8-18-11-6-12(10(16)5-14(11)21-8)19-4-2-3-9-13(19)7-17-15(9)20/h5-6,9,13H,2-4,7,16H2,1H3,(H,17,20)
InChIKeyDNYXGTRZDWHUBP-UHFFFAOYSA-N
XLogP1.90
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Related Compounds

1-(6-amino-1,3-benzothiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194538
1-(5-amino-2-oxo-1,3-dihydroindol-6-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194517
3-amino-4-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)benzamide
CID 103194435
2-methyl-5-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-benzothiazol-6-amine
CID 79927660
1-(6-amino-2-propan-2-ylpyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198636
1-(5-amino-1,3-thiazol-2-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194526
1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 136687978
1-(3-amino-5-chloro-2-pyridinyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194493
5-(3-cyclopropylpyrazol-1-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 62493954
1-[4-(hydroxymethyl)-2-methylphenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196791
5-(4-methoxypiperidin-1-yl)-2-methyl-1,3-benzothiazol-6-amine
CID 43450625
1-(5-aminopyrimidin-4-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194551

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194483) is 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2cc(N3CCCC4C(=O)NCC43)c(N)cc2s1.
What is the InChIKey of 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DNYXGTRZDWHUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-8-18-11-6-12(10(16)5-14(11)21-8)19-4-2-3-9-13(19)7-17-15(9)20/h5-6,9,13H,2-4,7,16H2,1H3,(H,17,20).
What are the key properties of 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 302.40 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2-methyl-1,3-benzothiazol-5-yl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).