N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide

C20H26N2O4S — CID 163029194

IUPACN-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1nc(C=CC=CC(=O)CC2CC(=O)CCC2(C)O)cs1
InChIInChI=1S/C20H26N2O4S/c1-13(21-14(2)23)19-22-16(12-27-19)6-4-5-7-17(24)10-15-11-18(25)8-9-20(15,3)26/h4-7,12-13,15,26H,8-11H2,1-3H3,(H,21,23)
InChIKeySQWIUXIQFDGCBG-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.99
Rot. Bonds7

About N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide

N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide (PubChem CID 163029194) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide
PubChem CID163029194
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide
SMILESCC(=O)NC(C)c1nc(C=CC=CC(=O)CC2CC(=O)CCC2(C)O)cs1
InChIInChI=1S/C20H26N2O4S/c1-13(21-14(2)23)19-22-16(12-27-19)6-4-5-7-17(24)10-15-11-18(25)8-9-20(15,3)26/h4-7,12-13,15,26H,8-11H2,1-3H3,(H,21,23)
InChIKeySQWIUXIQFDGCBG-UHFFFAOYSA-N
XLogP2.99
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2E,4E)-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
CID 6425497
N-[(1S)-1-[4-(methylaminomethyl)-1,3-thiazol-2-yl]ethyl]acetamide
CID 91664550
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-1-(trifluoromethyl)cyclopentane-1-carboxamide
CID 154802907
N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78923912
(2R,5R)-N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2,5-dimethylpiperidine-1-carboxamide
CID 99812562
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
CID 142378260
2-methyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]-3-oxopropanoic acid
CID 114898569
1-methyl-2-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 82764933
N-(2-hydroxypropyl)-N-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 76940068
N-[(1S)-1-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 95297523
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 79614754

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide (CID 163029194) is N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide is CC(=O)NC(C)c1nc(C=CC=CC(=O)CC2CC(=O)CCC2(C)O)cs1.
What is the InChIKey of N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
The InChIKey is SQWIUXIQFDGCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-13(21-14(2)23)19-22-16(12-27-19)6-4-5-7-17(24)10-15-11-18(25)8-9-20(15,3)26/h4-7,12-13,15,26H,8-11H2,1-3H3,(H,21,23).
What are the key properties of N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide?
N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide has a molecular weight of 390.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[6-(2-hydroxy-2-methyl-5-oxocyclohexyl)-5-oxohexa-1,3-dienyl]-1,3-thiazol-2-yl]ethyl]acetamide is sourced from PubChem (CID 163029194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).