2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

C9H13N3OS — CID 611122

IUPAC2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2sc(N)nc2C1
InChIInChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyKRPZAWRISMXVDQ-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.04
Rot. Bonds

About 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one

2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 611122) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID611122
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCC1(C)CNC(=O)c2sc(N)nc2C1
InChIInChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
InChIKeyKRPZAWRISMXVDQ-UHFFFAOYSA-N
XLogP1.04
TPSA68.01 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 ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (CID 611122) is 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is CC1(C)CNC(=O)c2sc(N)nc2C1.
What is the InChIKey of 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is KRPZAWRISMXVDQ-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/h3-4H2,1-2H3,(H2,10,12)(H,11,13).
What are the key properties of 2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
2-amino-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 211.29 g/mol, XLogP of 1.04, 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-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 611122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).