2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide

C28H30N4O5S — CID 3343600

IUPAC2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NNC(=O)Cc4ccccc4)cs3)CC2)cc1
InChIInChI=1S/C28H30N4O5S/c1-37-22-9-7-20(8-10-22)24(33)11-12-26(35)32-15-13-21(14-16-32)28-29-23(18-38-28)27(36)31-30-25(34)17-19-5-3-2-4-6-19/h2-10,18,21H,11-17H2,1H3,(H,30,34)(H,31,36)
InChIKeySBCZNKWTCQBSNN-UHFFFAOYSA-N
MW534.64 g/mol
LogP3.52
Rot. Bonds9

About 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide

2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3343600) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
PubChem CID3343600
Molecular FormulaC28H30N4O5S
Molecular Weight534.64 g/mol
Exact Mass534.19
IUPAC Name2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
SMILESCOc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NNC(=O)Cc4ccccc4)cs3)CC2)cc1
InChIInChI=1S/C28H30N4O5S/c1-37-22-9-7-20(8-10-22)24(33)11-12-26(35)32-15-13-21(14-16-32)28-29-23(18-38-28)27(36)31-30-25(34)17-19-5-3-2-4-6-19/h2-10,18,21H,11-17H2,1H3,(H,30,34)(H,31,36)
InChIKeySBCZNKWTCQBSNN-UHFFFAOYSA-N
XLogP3.52
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3699076
N-(1-benzylpyrrolidin-3-yl)-2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3699445
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-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3843621
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-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 3778842
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3788915
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
propan-2-yl 4-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 5016416
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-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 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide (CID 3343600) is 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide is COc1ccc(C(=O)CCC(=O)N2CCC(c3nc(C(=O)NNC(=O)Cc4ccccc4)cs3)CC2)cc1.
What is the InChIKey of 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
The InChIKey is SBCZNKWTCQBSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-37-22-9-7-20(8-10-22)24(33)11-12-26(35)32-15-13-21(14-16-32)28-29-23(18-38-28)27(36)31-30-25(34)17-19-5-3-2-4-6-19/h2-10,18,21H,11-17H2,1H3,(H,30,34)(H,31,36).
What are the key properties of 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 534.64 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(2-phenylacetyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3343600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).