(3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

C30H24ClF5N2O2S — CID 123317248

IUPAC(3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3C(F)(F)F)c3n(c2=O)[C@@H](C(N)c2cccc(Cl)c2)CS3)c1F
InChIInChI=1S/C30H24ClF5N2O2S/c1-15-19(13-20-21(30(34,35)36)9-5-10-22(20)32)29-38(23(14-41-29)27(37)16-6-3-7-17(31)12-16)28(39)25(15)18-8-4-11-24(40-2)26(18)33/h3-12,23,27H,13-14,37H2,1-2H3/t23-,27?/m1/s1
InChIKeyLPVZPTMCDNDYEG-BRIWLPCBSA-N
MW607.04 g/mol
LogP7.72
Rot. Bonds6

About (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one

(3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (PubChem CID 123317248) has the molecular formula C30H24ClF5N2O2S and a molecular weight of 607.04 g/mol. Its IUPAC name is (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
PubChem CID123317248
Molecular FormulaC30H24ClF5N2O2S
Molecular Weight607.04 g/mol
Exact Mass606.12
IUPAC Name(3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
SMILESCOc1cccc(-c2c(C)c(Cc3c(F)cccc3C(F)(F)F)c3n(c2=O)[C@@H](C(N)c2cccc(Cl)c2)CS3)c1F
InChIInChI=1S/C30H24ClF5N2O2S/c1-15-19(13-20-21(30(34,35)36)9-5-10-22(20)32)29-38(23(14-41-29)27(37)16-6-3-7-17(31)12-16)28(39)25(15)18-8-4-11-24(40-2)26(18)33/h3-12,23,27H,13-14,37H2,1-2H3/t23-,27?/m1/s1
InChIKeyLPVZPTMCDNDYEG-BRIWLPCBSA-N
XLogP7.72
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.04
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one (CID 123317248) is (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is COc1cccc(-c2c(C)c(Cc3c(F)cccc3C(F)(F)F)c3n(c2=O)[C@@H](C(N)c2cccc(Cl)c2)CS3)c1F.
What is the InChIKey of (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
The InChIKey is LPVZPTMCDNDYEG-BRIWLPCBSA-N. The full InChI is InChI=1S/C30H24ClF5N2O2S/c1-15-19(13-20-21(30(34,35)36)9-5-10-22(20)32)29-38(23(14-41-29)27(37)16-6-3-7-17(31)12-16)28(39)25(15)18-8-4-11-24(40-2)26(18)33/h3-12,23,27H,13-14,37H2,1-2H3/t23-,27?/m1/s1.
What are the key properties of (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one?
(3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one has a molecular weight of 607.04 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[amino-(3-chlorophenyl)methyl]-6-(2-fluoro-3-methoxyphenyl)-8-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 123317248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).