2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide

C27H29ClN4O5S — CID 3857260

IUPAC2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)C(O)c3ccccc3)cs2)CC1
InChIInChI=1S/C27H29ClN4O5S/c1-27(2,37-21-11-7-6-10-19(21)28)26(36)32-14-12-18(13-15-32)25-29-20(16-38-25)23(34)30-31-24(35)22(33)17-8-4-3-5-9-17/h3-11,16,18,22,33H,12-15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyDNTVQXUPSPGVJM-UHFFFAOYSA-N
MW557.07 g/mol
LogP3.85
Rot. Bonds7

About 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide

2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3857260) has the molecular formula C27H29ClN4O5S and a molecular weight of 557.07 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
PubChem CID3857260
Molecular FormulaC27H29ClN4O5S
Molecular Weight557.07 g/mol
Exact Mass556.15
IUPAC Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)C(O)c3ccccc3)cs2)CC1
InChIInChI=1S/C27H29ClN4O5S/c1-27(2,37-21-11-7-6-10-19(21)28)26(36)32-14-12-18(13-15-32)25-29-20(16-38-25)23(34)30-31-24(35)22(33)17-8-4-3-5-9-17/h3-11,16,18,22,33H,12-15H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyDNTVQXUPSPGVJM-UHFFFAOYSA-N
XLogP3.85
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 53.85
H-Bond Donors ≤ 53
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-[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-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3866214
N-(1-benzylpiperidin-4-yl)-2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3858098
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
N'-(2-chlorobenzoyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3586423
tert-butyl 4-[4-[(pyridine-2-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3695799
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'-(5-methylthiophene-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3254871
N'-(pyridine-2-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3610090

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide (CID 3857260) is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide is CC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)C(O)c3ccccc3)cs2)CC1.
What is the InChIKey of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
The InChIKey is DNTVQXUPSPGVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O5S/c1-27(2,37-21-11-7-6-10-19(21)28)26(36)32-14-12-18(13-15-32)25-29-20(16-38-25)23(34)30-31-24(35)22(33)17-8-4-3-5-9-17/h3-11,16,18,22,33H,12-15H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide?
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 557.07 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3857260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).