2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one

C9H13N3OS — CID 86208114

IUPAC2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)C=C2N=C(N)SC2C(=O)NC1
InChIInChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3,6H,4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyMLLNVPUZVOUUHE-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.46
Rot. Bonds

About 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one

2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 86208114) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID86208114
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)C=C2N=C(N)SC2C(=O)NC1
InChIInChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3,6H,4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyMLLNVPUZVOUUHE-UHFFFAOYSA-N
XLogP0.46
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one (CID 86208114) is 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one is CC1(C)C=C2N=C(N)SC2C(=O)NC1.
What is the InChIKey of 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is MLLNVPUZVOUUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3,6H,4H2,1-2H3,(H2,10,12)(H,11,13).
What are the key properties of 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one?
2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 211.29 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-5,6-dihydro-3aH-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 86208114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).