(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

C19H20N4O2S — CID 95123212

IUPAC(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
SMILESCc1cccc2cc([C@@H]3CC(=O)NCc4nc(N(C)C)sc43)c(=O)[nH]c12
InChIInChI=1S/C19H20N4O2S/c1-10-5-4-6-11-7-13(18(25)22-16(10)11)12-8-15(24)20-9-14-17(12)26-19(21-14)23(2)3/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,22,25)/t12-/m0/s1
InChIKeyXQDZNWLOURGVTJ-LBPRGKRZSA-N
MW368.46 g/mol
LogP2.51
Rot. Bonds2

About (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

(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 (PubChem CID 95123212) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID95123212
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(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
SMILESCc1cccc2cc([C@@H]3CC(=O)NCc4nc(N(C)C)sc43)c(=O)[nH]c12
InChIInChI=1S/C19H20N4O2S/c1-10-5-4-6-11-7-13(18(25)22-16(10)11)12-8-15(24)20-9-14-17(12)26-19(21-14)23(2)3/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,22,25)/t12-/m0/s1
InChIKeyXQDZNWLOURGVTJ-LBPRGKRZSA-N
XLogP2.51
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-8-(2,4,5-trimethylphenyl)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 50981721
(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
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
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
(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
(8R)-2-amino-8-dibenzofuran-4-yl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-c]azepin-6-one
CID 95123446
3-ethyl-8-methyl-1H-quinolin-2-one
CID 143939354
(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
3-methoxy-8-methyl-1H-quinolin-2-one
CID 151998755
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc2cc([C@@H]3CC(=O)NCc4nc(N(C)C)sc43)c(=O)[nH]c12.
What is the InChIKey of (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?
The InChIKey is XQDZNWLOURGVTJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-10-5-4-6-11-7-13(18(25)22-16(10)11)12-8-15(24)20-9-14-17(12)26-19(21-14)23(2)3/h4-7,12H,8-9H2,1-3H3,(H,20,24)(H,22,25)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.46 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 95123212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).