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

C17H20ClN3O2S — CID 50974585

IUPAC8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCCOc1ccc(C2CC(=O)NCc3nc(N(C)C)sc32)cc1Cl
InChIInChI=1S/C17H20ClN3O2S/c1-4-23-14-6-5-10(7-12(14)18)11-8-15(22)19-9-13-16(11)24-17(20-13)21(2)3/h5-7,11H,4,8-9H2,1-3H3,(H,19,22)
InChIKeyXQQCJHYZRLBDTG-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.41
Rot. Bonds4

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

8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (PubChem CID 50974585) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.

Molecular Properties

Compound Name8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
PubChem CID50974585
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
SMILESCCOc1ccc(C2CC(=O)NCc3nc(N(C)C)sc32)cc1Cl
InChIInChI=1S/C17H20ClN3O2S/c1-4-23-14-6-5-10(7-12(14)18)11-8-15(22)19-9-13-16(11)24-17(20-13)21(2)3/h5-7,11H,4,8-9H2,1-3H3,(H,19,22)
InChIKeyXQQCJHYZRLBDTG-UHFFFAOYSA-N
XLogP3.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(8R)-2-(dimethylamino)-8-(3-phenoxyphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95135851
2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50981721
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
(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
2-amino-5-(3-chloro-4-ethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550473
2-(3-chloro-4-ethoxyphenyl)aziridine
CID 82469286
(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
2-(3-chloro-4-ethoxyphenyl)thiomorpholine
CID 82300236
(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
4-(3-chloro-4-ethoxyphenyl)-2-oxoimidazolidine-1-carbonitrile
CID 116980032
(7R)-7-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 42583230
(7R)-3-(4-chlorophenyl)sulfonyl-7-(3,4-diethoxyphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 95061828

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The IUPAC name of 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one (CID 50974585) is 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one.
What is the SMILES notation for 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The canonical SMILES for 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is CCOc1ccc(C2CC(=O)NCc3nc(N(C)C)sc32)cc1Cl.
What is the InChIKey of 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
The InChIKey is XQQCJHYZRLBDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-4-23-14-6-5-10(7-12(14)18)11-8-15(22)19-9-13-16(11)24-17(20-13)21(2)3/h5-7,11H,4,8-9H2,1-3H3,(H,19,22).
What are the key properties of 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one?
8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one has a molecular weight of 365.89 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-4-ethoxyphenyl)-2-(dimethylamino)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one is sourced from PubChem (CID 50974585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).