ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

C26H28N4O6S2 — CID 3483844

IUPACethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2csc(C3CCN(C(=O)CCC(=O)c4ccc(OC)cc4)CC3)n2)n1
InChIInChI=1S/C26H28N4O6S2/c1-3-36-25(34)20-15-38-26(28-20)29-23(33)19-14-37-24(27-19)17-10-12-30(13-11-17)22(32)9-8-21(31)16-4-6-18(35-2)7-5-16/h4-7,14-15,17H,3,8-13H2,1-2H3,(H,28,29,33)
InChIKeyANBGUYCTOGDYTJ-UHFFFAOYSA-N
MW556.67 g/mol
LogP4.41
Rot. Bonds10

About ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate

ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 3483844) has the molecular formula C26H28N4O6S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID3483844
Molecular FormulaC26H28N4O6S2
Molecular Weight556.67 g/mol
Exact Mass556.15
IUPAC Nameethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)c2csc(C3CCN(C(=O)CCC(=O)c4ccc(OC)cc4)CC3)n2)n1
InChIInChI=1S/C26H28N4O6S2/c1-3-36-25(34)20-15-38-26(28-20)29-23(33)19-14-37-24(27-19)17-10-12-30(13-11-17)22(32)9-8-21(31)16-4-6-18(35-2)7-5-16/h4-7,14-15,17H,3,8-13H2,1-2H3,(H,28,29,33)
InChIKeyANBGUYCTOGDYTJ-UHFFFAOYSA-N
XLogP4.41
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 5016416
N-(2-chloro-5-methoxyphenyl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3752944
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
CID 3872297
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
CID 3343600
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3699076
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3788915
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3778842
N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3699445
ethyl 2-[[2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3760095
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3843621
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-methyl-N-prop-2-ynyl-1,3-thiazole-4-carboxamide
CID 3866975
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-methyl-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-1,3-thiazole-4-carboxamide
CID 3829562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate (CID 3483844) is ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)c2csc(C3CCN(C(=O)CCC(=O)c4ccc(OC)cc4)CC3)n2)n1.
What is the InChIKey of ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is ANBGUYCTOGDYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O6S2/c1-3-36-25(34)20-15-38-26(28-20)29-23(33)19-14-37-24(27-19)17-10-12-30(13-11-17)22(32)9-8-21(31)16-4-6-18(35-2)7-5-16/h4-7,14-15,17H,3,8-13H2,1-2H3,(H,28,29,33).
What are the key properties of ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 3483844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).