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

C30H33N3O6S — CID 5016416

IUPACpropan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)Nc4ccc(C(=O)OC(C)C)cc4)cs3)CC2)cc1
InChIInChI=1S/C30H33N3O6S/c1-19(2)39-30(37)22-4-8-23(9-5-22)31-28(36)25-18-40-29(32-25)21-14-16-33(17-15-21)27(35)13-12-26(34)20-6-10-24(38-3)11-7-20/h4-11,18-19,21H,12-17H2,1-3H3,(H,31,36)
InChIKeyRLFRNOMWJCRVBM-UHFFFAOYSA-N
MW563.68 g/mol
LogP5.34
Rot. Bonds10

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

propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 5016416) has the molecular formula C30H33N3O6S and a molecular weight of 563.68 g/mol. Its IUPAC name is propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
PubChem CID5016416
Molecular FormulaC30H33N3O6S
Molecular Weight563.68 g/mol
Exact Mass563.21
IUPAC Namepropan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)Nc4ccc(C(=O)OC(C)C)cc4)cs3)CC2)cc1
InChIInChI=1S/C30H33N3O6S/c1-19(2)39-30(37)22-4-8-23(9-5-22)31-28(36)25-18-40-29(32-25)21-14-16-33(17-15-21)27(35)13-12-26(34)20-6-10-24(38-3)11-7-20/h4-11,18-19,21H,12-17H2,1-3H3,(H,31,36)
InChIKeyRLFRNOMWJCRVBM-UHFFFAOYSA-N
XLogP5.34
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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
1-(4-methoxyphenyl)-4-[4-[4-[4-(3-phenylprop-2-enyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 3805909
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 propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The IUPAC name of propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 5016416) is propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.
What is the SMILES notation for propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The canonical SMILES for propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)Nc4ccc(C(=O)OC(C)C)cc4)cs3)CC2)cc1.
What is the InChIKey of propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
The InChIKey is RLFRNOMWJCRVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6S/c1-19(2)39-30(37)22-4-8-23(9-5-22)31-28(36)25-18-40-29(32-25)21-14-16-33(17-15-21)27(35)13-12-26(34)20-6-10-24(38-3)11-7-20/h4-11,18-19,21H,12-17H2,1-3H3,(H,31,36).
What are the key properties of propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?
propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 563.68 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 5016416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).