3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one

C27H23N3O2S — CID 169268922

IUPAC3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2-c2ccns2)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H23N3O2S/c1-16-13-21(18(3)30-23-9-5-4-8-20(23)24-10-12-29-33-24)27-22(14-16)25(31)17(2)26(32-27)19-7-6-11-28-15-19/h4-15,18,30H,1-3H3
InChIKeyCIXGKIROMPHFQN-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.77
Rot. Bonds5

About 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one

3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one (PubChem CID 169268922) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
PubChem CID169268922
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one
SMILESCc1cc(C(C)Nc2ccccc2-c2ccns2)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H23N3O2S/c1-16-13-21(18(3)30-23-9-5-4-8-20(23)24-10-12-29-33-24)27-22(14-16)25(31)17(2)26(32-27)19-7-6-11-28-15-19/h4-15,18,30H,1-3H3
InChIKeyCIXGKIROMPHFQN-UHFFFAOYSA-N
XLogP6.77
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
8-[(1R)-1-(1H-indol-4-ylamino)ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270085
N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide
CID 174171490
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
7-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]-2,3-dihydroisoindol-1-one
CID 169270016
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
8-[1-[[2-(2-fluorophenyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 174203272
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
3,6-dimethyl-8-[(1R)-1-[(7-methyl-1H-indol-6-yl)amino]ethyl]-2-pyridin-3-ylchromen-4-one
CID 169269768
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one?
The IUPAC name of 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one (CID 169268922) is 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one.
What is the SMILES notation for 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one?
The canonical SMILES for 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one is Cc1cc(C(C)Nc2ccccc2-c2ccns2)c2oc(-c3cccnc3)c(C)c(=O)c2c1.
What is the InChIKey of 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one?
The InChIKey is CIXGKIROMPHFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-16-13-21(18(3)30-23-9-5-4-8-20(23)24-10-12-29-33-24)27-22(14-16)25(31)17(2)26(32-27)19-7-6-11-28-15-19/h4-15,18,30H,1-3H3.
What are the key properties of 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one?
3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one has a molecular weight of 453.57 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-pyridin-3-yl-8-[1-[2-(1,2-thiazol-5-yl)anilino]ethyl]chromen-4-one is sourced from PubChem (CID 169268922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).