2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

C18H23N3OS — CID 50981721

IUPAC2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCc1cc(C)c(C2CC(=O)NCc3nc(N(C)C)sc32)cc1C
InChIInChI=1S/C18H23N3OS/c1-10-6-12(3)13(7-11(10)2)14-8-16(22)19-9-15-17(14)23-18(20-15)21(4)5/h6-7,14H,8-9H2,1-5H3,(H,19,22)
InChIKeyLLNDFUISXXJZOR-UHFFFAOYSA-N
MW329.47 g/mol
LogP3.29
Rot. Bonds2

About 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one

2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 50981721) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID50981721
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCc1cc(C)c(C2CC(=O)NCc3nc(N(C)C)sc32)cc1C
InChIInChI=1S/C18H23N3OS/c1-10-6-12(3)13(7-11(10)2)14-8-16(22)19-9-15-17(14)23-18(20-15)21(4)5/h6-7,14H,8-9H2,1-5H3,(H,19,22)
InChIKeyLLNDFUISXXJZOR-UHFFFAOYSA-N
XLogP3.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one with MolForge

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Related Compounds

(8S)-2-(dimethylamino)-8-(8-methyl-2-oxo-1H-quinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123212
(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95135851
8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50974585
(8S)-2-amino-8-(2-methyl-4-pyrazol-1-ylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95125982
(8S)-2-amino-8-[4-(3,4-dimethylphenoxy)phenyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95132556
2-amino-8-(1-methyl-2-oxoquinolin-3-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50974314
ethyl 2-[[5-[(8S)-2-amino-6-oxo-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-8-yl]pyrimidin-2-yl]-methylamino]acetate
CID 95122602
(8R)-2-amino-8-(2,2-difluoro-1,3-benzodioxol-5-yl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95147058
(8S)-2-amino-8-(2-phenylmethoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95121810
(8R)-2-amino-8-dibenzofuran-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123446
(8R)-8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95129561
8-(2,1,3-benzothiadiazol-4-yl)-2-pyrrolidin-1-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50967171

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 50981721) is 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is Cc1cc(C)c(C2CC(=O)NCc3nc(N(C)C)sc32)cc1C.
What is the InChIKey of 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is LLNDFUISXXJZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3OS/c1-10-6-12(3)13(7-11(10)2)14-8-16(22)19-9-15-17(14)23-18(20-15)21(4)5/h6-7,14H,8-9H2,1-5H3,(H,19,22).
What are the key properties of 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 329.47 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 50981721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).