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

C13H21N3OS — CID 781004

IUPAC2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCCN(CC)c1nc2c(s1)C(=O)NCC(C)(C)C2
InChIInChI=1S/C13H21N3OS/c1-5-16(6-2)12-15-9-7-13(3,4)8-14-11(17)10(9)18-12/h5-8H2,1-4H3,(H,14,17)
InChIKeyNTZOUJJCRUXENE-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.30
Rot. Bonds3

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

2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (PubChem CID 781004) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.

Molecular Properties

Compound Name2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
PubChem CID781004
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one
SMILESCCN(CC)c1nc2c(s1)C(=O)NCC(C)(C)C2
InChIInChI=1S/C13H21N3OS/c1-5-16(6-2)12-15-9-7-13(3,4)8-14-11(17)10(9)18-12/h5-8H2,1-4H3,(H,14,17)
InChIKeyNTZOUJJCRUXENE-UHFFFAOYSA-N
XLogP2.30
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The IUPAC name of 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one (CID 781004) is 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one.
What is the SMILES notation for 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The canonical SMILES for 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is CCN(CC)c1nc2c(s1)C(=O)NCC(C)(C)C2.
What is the InChIKey of 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
The InChIKey is NTZOUJJCRUXENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-5-16(6-2)12-15-9-7-13(3,4)8-14-11(17)10(9)18-12/h5-8H2,1-4H3,(H,14,17).
What are the key properties of 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one?
2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one has a molecular weight of 267.40 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-7,7-dimethyl-6,8-dihydro-5H-[1,3]thiazolo[5,4-c]azepin-4-one is sourced from PubChem (CID 781004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).