ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

C28H37N3O4S — CID 3833034

IUPACethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1csc(C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1
InChIInChI=1S/C28H37N3O4S/c1-6-35-26(34)20(16-18-10-8-7-9-11-18)29-23(32)21-17-36-24(30-21)19-12-14-31(15-13-19)25(33)22-27(2,3)28(22,4)5/h7-11,17,19-20,22H,6,12-16H2,1-5H3,(H,29,32)
InChIKeyPJUJXMGYGHJLTB-UHFFFAOYSA-N
MW511.69 g/mol
LogP4.44
Rot. Bonds8

About ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate

ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 3833034) has the molecular formula C28H37N3O4S and a molecular weight of 511.69 g/mol. Its IUPAC name is ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
PubChem CID3833034
Molecular FormulaC28H37N3O4S
Molecular Weight511.69 g/mol
Exact Mass511.25
IUPAC Nameethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)c1csc(C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1
InChIInChI=1S/C28H37N3O4S/c1-6-35-26(34)20(16-18-10-8-7-9-11-18)29-23(32)21-17-36-24(30-21)19-12-14-31(15-13-19)25(33)22-27(2,3)28(22,4)5/h7-11,17,19-20,22H,6,12-16H2,1-5H3,(H,29,32)
InChIKeyPJUJXMGYGHJLTB-UHFFFAOYSA-N
XLogP4.44
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-(pyridine-2-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3610090
ethyl 3-benzylsulfanyl-2-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]propanoate
CID 3875360
N'-(2-chlorobenzoyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3586423
N'-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]thiadiazole-4-carbohydrazide
CID 3579880
N'-(pyridine-4-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3248199
N'-methyl-N'-quinoxalin-2-yl-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3541032
benzyl 2-[[2-[1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate
CID 4584766
methyl 2-[[2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 3338980
N-(2-morpholin-4-ylphenyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3283646
2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-N-[3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propyl]-1,3-thiazole-4-carboxamide
CID 134091465
N-(2-methyl-1,3-benzothiazol-5-yl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3833664
N'-[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]-2,1,3-benzoxadiazole-5-carbohydrazide
CID 3783062

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate (CID 3833034) is ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)c1csc(C2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1.
What is the InChIKey of ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The InChIKey is PJUJXMGYGHJLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4S/c1-6-35-26(34)20(16-18-10-8-7-9-11-18)29-23(32)21-17-36-24(30-21)19-12-14-31(15-13-19)25(33)22-27(2,3)28(22,4)5/h7-11,17,19-20,22H,6,12-16H2,1-5H3,(H,29,32).
What are the key properties of ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate?
ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate has a molecular weight of 511.69 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-[[2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 3833034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).