methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate

C22H26ClN3O4S — CID 4986353

IUPACmethyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H26ClN3O4S/c1-30-20(28)7-4-10-24-21(29)18-14-31-22(25-18)15-8-11-26(12-9-15)19(27)13-16-5-2-3-6-17(16)23/h2-3,5-6,14-15H,4,7-13H2,1H3,(H,24,29)
InChIKeyFCMKAZGUHSBILD-UHFFFAOYSA-N
MW463.99 g/mol
LogP3.43
Rot. Bonds8

About methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate

methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate (PubChem CID 4986353) has the molecular formula C22H26ClN3O4S and a molecular weight of 463.99 g/mol. Its IUPAC name is methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
PubChem CID4986353
Molecular FormulaC22H26ClN3O4S
Molecular Weight463.99 g/mol
Exact Mass463.13
IUPAC Namemethyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
InChIInChI=1S/C22H26ClN3O4S/c1-30-20(28)7-4-10-24-21(29)18-14-31-22(25-18)15-8-11-26(12-9-15)19(27)13-16-5-2-3-6-17(16)23/h2-3,5-6,14-15H,4,7-13H2,1H3,(H,24,29)
InChIKeyFCMKAZGUHSBILD-UHFFFAOYSA-N
XLogP3.43
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.99
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 4657597
methyl 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69297602
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[2-(2-ethoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 4982776
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N'-(5-methylthiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3254871
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 3682252
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 3682249
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-methyl-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 4992401
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-hydroxynaphthalen-1-yl)-1,3-thiazole-4-carboxamide
CID 4982720
methyl 2-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 3845769
2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)-1,3-thiazole-4-carboxamide
CID 3449936
N-[2-(2-chlorophenyl)ethyl]-2-piperidin-4-yl-1,3-thiazole-4-carboxamide
CID 3791349
N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3468106

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate (CID 4986353) is methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1.
What is the InChIKey of methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?
The InChIKey is FCMKAZGUHSBILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4S/c1-30-20(28)7-4-10-24-21(29)18-14-31-22(25-18)15-8-11-26(12-9-15)19(27)13-16-5-2-3-6-17(16)23/h2-3,5-6,14-15H,4,7-13H2,1H3,(H,24,29).
What are the key properties of methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate?
methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate has a molecular weight of 463.99 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 4986353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).