2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide

C28H30ClN3O3S — CID 3669987

IUPAC2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESC=C(C)c1ccccc1NC(=O)c1csc(C2CCN(C(=O)C(C)(C)Oc3ccccc3Cl)CC2)n1
InChIInChI=1S/C28H30ClN3O3S/c1-18(2)20-9-5-7-11-22(20)30-25(33)23-17-36-26(31-23)19-13-15-32(16-14-19)27(34)28(3,4)35-24-12-8-6-10-21(24)29/h5-12,17,19H,1,13-16H2,2-4H3,(H,30,33)
InChIKeyRCQFNFOKUWIJAC-UHFFFAOYSA-N
MW524.09 g/mol
LogP6.65
Rot. Bonds7

About 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 3669987) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID3669987
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESC=C(C)c1ccccc1NC(=O)c1csc(C2CCN(C(=O)C(C)(C)Oc3ccccc3Cl)CC2)n1
InChIInChI=1S/C28H30ClN3O3S/c1-18(2)20-9-5-7-11-22(20)30-25(33)23-17-36-26(31-23)19-13-15-32(16-14-19)27(34)28(3,4)35-24-12-8-6-10-21(24)29/h5-12,17,19H,1,13-16H2,2-4H3,(H,30,33)
InChIKeyRCQFNFOKUWIJAC-UHFFFAOYSA-N
XLogP6.65
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
CID 3857260
N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3858098
1-[[2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-dimethylthiourea
CID 3870023
2-[1-(3-phenylprop-2-ynoyl)piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide
CID 3862433
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3866214
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-4-carboxamide
CID 3779468
N'-(2-chlorobenzoyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3586423
2-methoxyethyl 4-[4-[(2-tert-butylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59210330
tert-butyl 4-[4-[(2-pyrrol-1-ylphenyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 59208582
2-[1-[(2R)-2-hydroxy-2-methyl-3-phenylpropanoyl]piperidin-4-yl]-N-(2-phenylphenyl)-1,3-thiazole-4-carboxamide
CID 142983094

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide (CID 3669987) is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide is C=C(C)c1ccccc1NC(=O)c1csc(C2CCN(C(=O)C(C)(C)Oc3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RCQFNFOKUWIJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-18(2)20-9-5-7-11-22(20)30-25(33)23-17-36-26(31-23)19-13-15-32(16-14-19)27(34)28(3,4)35-24-12-8-6-10-21(24)29/h5-12,17,19H,1,13-16H2,2-4H3,(H,30,33).
What are the key properties of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide?
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 524.09 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N-(2-prop-1-en-2-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3669987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).