2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

C28H32ClN3O4S — CID 3866214

IUPAC2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2csc(C3CCN(C(=O)C(C)(C)Oc4ccccc4Cl)CC3)n2)c1
InChIInChI=1S/C28H32ClN3O4S/c1-18(20-8-7-9-21(16-20)35-4)30-25(33)23-17-37-26(31-23)19-12-14-32(15-13-19)27(34)28(2,3)36-24-11-6-5-10-22(24)29/h5-11,16-19H,12-15H2,1-4H3,(H,30,33)
InChIKeyMMVRGKHCRYLRSF-UHFFFAOYSA-N
MW542.10 g/mol
LogP5.86
Rot. Bonds8

About 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3866214) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
PubChem CID3866214
Molecular FormulaC28H32ClN3O4S
Molecular Weight542.10 g/mol
Exact Mass541.18
IUPAC Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
SMILESCOc1cccc(C(C)NC(=O)c2csc(C3CCN(C(=O)C(C)(C)Oc4ccccc4Cl)CC3)n2)c1
InChIInChI=1S/C28H32ClN3O4S/c1-18(20-8-7-9-21(16-20)35-4)30-25(33)23-17-37-26(31-23)19-12-14-32(15-13-19)27(34)28(2,3)36-24-11-6-5-10-22(24)29/h5-11,16-19H,12-15H2,1-4H3,(H,30,33)
InChIKeyMMVRGKHCRYLRSF-UHFFFAOYSA-N
XLogP5.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.10
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3807476
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3669987
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2,3-dihydro-1H-inden-1-yl)-1,3-thiazole-4-carboxamide
CID 4983271
1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
CID 3870023
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3779468
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-(4-propan-2-yloxybenzoyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 3689654
N-(5-methoxy-2-phenylphenyl)-2-[1-(2-methyl-3-phenylpropanoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209189
methyl 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 69297602
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 5014907
N-[(3,5-dimethoxyphenyl)methyl]-2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3861771
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71269358

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 3866214) is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is COc1cccc(C(C)NC(=O)c2csc(C3CCN(C(=O)C(C)(C)Oc4ccccc4Cl)CC3)n2)c1.
What is the InChIKey of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MMVRGKHCRYLRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-18(20-8-7-9-21(16-20)35-4)30-25(33)23-17-37-26(31-23)19-12-14-32(15-13-19)27(34)28(2,3)36-24-11-6-5-10-22(24)29/h5-11,16-19H,12-15H2,1-4H3,(H,30,33).
What are the key properties of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide?
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 542.10 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3866214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).