3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one

C23H22N2O2S — CID 174170707

IUPAC3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one
SMILESCc1cc(C(C)Nc2cc(C)ns2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C23H22N2O2S/c1-13-10-18(16(4)24-20-12-14(2)25-28-20)23-19(11-13)21(26)15(3)22(27-23)17-8-6-5-7-9-17/h5-12,16,24H,1-4H3
InChIKeyUYYUKNDZERTWJV-UHFFFAOYSA-N
MW390.51 g/mol
LogP6.01
Rot. Bonds4

About 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one

3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one (PubChem CID 174170707) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one
PubChem CID174170707
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one
SMILESCc1cc(C(C)Nc2cc(C)ns2)c2oc(-c3ccccc3)c(C)c(=O)c2c1
InChIInChI=1S/C23H22N2O2S/c1-13-10-18(16(4)24-20-12-14(2)25-28-20)23-19(11-13)21(26)15(3)22(27-23)17-8-6-5-7-9-17/h5-12,16,24H,1-4H3
InChIKeyUYYUKNDZERTWJV-UHFFFAOYSA-N
XLogP6.01
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[(1R)-1-[(2-chloro-6-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170947
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[(1R)-1-hydroxyethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 166111304
8-(1-aminoethyl)-3,6-dimethyl-2-phenylchromen-4-one
CID 166111500
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
8-[1-(tert-butylsulfanylamino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 170420560
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
8-[(1R)-1-[[2-(2,6-difluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174170867

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one?
The IUPAC name of 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one (CID 174170707) is 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one.
What is the SMILES notation for 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one?
The canonical SMILES for 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one is Cc1cc(C(C)Nc2cc(C)ns2)c2oc(-c3ccccc3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one?
The InChIKey is UYYUKNDZERTWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-13-10-18(16(4)24-20-12-14(2)25-28-20)23-19(11-13)21(26)15(3)22(27-23)17-8-6-5-7-9-17/h5-12,16,24H,1-4H3.
What are the key properties of 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one?
3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one has a molecular weight of 390.51 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-8-[1-[(3-methyl-1,2-thiazol-5-yl)amino]ethyl]-2-phenylchromen-4-one is sourced from PubChem (CID 174170707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).