(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

C21H20ClN3O3S — CID 95167204

IUPAC(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCNc1nc2c(s1)[C@H](c1cccc(OC)c1OCc1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C21H20ClN3O3S/c1-23-21-25-20-19(29-21)15(10-17(26)24-20)14-4-3-5-16(27-2)18(14)28-11-12-6-8-13(22)9-7-12/h3-9,15H,10-11H2,1-2H3,(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyZFZMKWLCRNAVEF-HNNXBMFYSA-N
MW429.93 g/mol
LogP4.90
Rot. Bonds6

About (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one

(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (PubChem CID 95167204) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
PubChem CID95167204
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCNc1nc2c(s1)[C@H](c1cccc(OC)c1OCc1ccc(Cl)cc1)CC(=O)N2
InChIInChI=1S/C21H20ClN3O3S/c1-23-21-25-20-19(29-21)15(10-17(26)24-20)14-4-3-5-16(27-2)18(14)28-11-12-6-8-13(22)9-7-12/h3-9,15H,10-11H2,1-2H3,(H,23,25)(H,24,26)/t15-/m0/s1
InChIKeyZFZMKWLCRNAVEF-HNNXBMFYSA-N
XLogP4.90
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(7R)-7-(3-methoxy-2-phenylmethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52899399
(7R)-7-(2,3-dimethoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52897516
(7R)-2-amino-7-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42556477
7-(2-methoxyphenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51053120
(7S)-7-[2-[(3-fluorophenyl)methoxy]phenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52901833
(7R)-2-amino-7-(2,3-dimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 42556453
(7R)-7-(2,6-dichlorophenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52897599
2-(methylamino)-7-(3,4,5-trimethoxyphenyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 51138370
(7R)-7-(2-bromophenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52901735
7-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 16763366
(5S)-2-[(4-chlorophenyl)methylsulfanyl]-5-(2-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 136752007
(7R)-7-(3,4-dichlorophenyl)-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one
CID 52897828

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The IUPAC name of (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one (CID 95167204) is (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The canonical SMILES for (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is CNc1nc2c(s1)[C@H](c1cccc(OC)c1OCc1ccc(Cl)cc1)CC(=O)N2.
What is the InChIKey of (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
The InChIKey is ZFZMKWLCRNAVEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-23-21-25-20-19(29-21)15(10-17(26)24-20)14-4-3-5-16(27-2)18(14)28-11-12-6-8-13(22)9-7-12/h3-9,15H,10-11H2,1-2H3,(H,23,25)(H,24,26)/t15-/m0/s1.
What are the key properties of (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one?
(7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 429.93 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-(methylamino)-6,7-dihydro-4H-[1,3]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 95167204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).