N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide

C24H27N3O5S — CID 4520380

IUPACN-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
SMILESCCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12
InChIInChI=1S/C24H27N3O5S/c1-3-31-19-6-4-5-16-13-17(23(30)32-22(16)19)18-14-33-24(25-18)26-20(28)7-8-21(29)27-11-9-15(2)10-12-27/h4-6,13-15H,3,7-12H2,1-2H3,(H,25,26,28)
InChIKeyKQZMWCBKLYBLLF-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.29
Rot. Bonds7

About N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide

N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide (PubChem CID 4520380) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
PubChem CID4520380
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC NameN-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide
SMILESCCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12
InChIInChI=1S/C24H27N3O5S/c1-3-31-19-6-4-5-16-13-17(23(30)32-22(16)19)18-14-33-24(25-18)26-20(28)7-8-21(29)27-11-9-15(2)10-12-27/h4-6,13-15H,3,7-12H2,1-2H3,(H,25,26,28)
InChIKeyKQZMWCBKLYBLLF-UHFFFAOYSA-N
XLogP4.29
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

3-{2-[(2E)-2-(butan-2-ylidene)hydrazinyl]-1,3-thiazol-4-yl}-8-methoxy-2H-chromen-2-one
CID 9616536
8-methoxy-3-{2-[(4-methoxyphenyl)amino]-1,3-thiazol-4-yl}-2H-chromen-2-one
CID 5153332
N-[4-(8-methoxy-2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]-N'-[3-(4-methylpiperidin-1-yl)propyl]succinamide
CID 6616174
N-[4-(8-ethoxy-2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]-N'-[2-(2-methylpiperidin-1-yl)ethyl]succinamide
CID 16188443
3-(3,4-dimethoxyphenyl)-N-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]propanamide
CID 156019595
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]succinamide
CID 1308005
1-(2-Fluorophenyl)-3-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e20)
CID 91937693
1-(3-Fluorophenyl)-3-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e21)
CID 91937694
1-(4-Fluorophenyl)-3-(4-(8-methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e22)
CID 91937695
N-[4-(8-ethoxy-2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]-N'-[3-(4-methylpiperidin-1-yl)propyl]succinamide
CID 16195548
1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)-3-(3-methoxyphenyl)urea (e14)
CID 91937687
1-(4-(8-Methoxy-2-oxo-2H-chromen-3-yl)thiazol-2-yl)-3-(4-methoxyphenyl)urea (e15)
CID 91937688

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide (CID 4520380) is N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide is CCOc1cccc2cc(-c3csc(NC(=O)CCC(=O)N4CCC(C)CC4)n3)c(=O)oc12.
What is the InChIKey of N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
The InChIKey is KQZMWCBKLYBLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-3-31-19-6-4-5-16-13-17(23(30)32-22(16)19)18-14-33-24(25-18)26-20(28)7-8-21(29)27-11-9-15(2)10-12-27/h4-6,13-15H,3,7-12H2,1-2H3,(H,25,26,28).
What are the key properties of N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide?
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide has a molecular weight of 469.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-4-(4-methylpiperidin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 4520380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).