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

C25H26ClN5O4S — CID 3807476

IUPAC2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccnc3)cs2)CC1
InChIInChI=1S/C25H26ClN5O4S/c1-25(2,35-20-8-4-3-7-18(20)26)24(34)31-12-9-16(10-13-31)23-28-19(15-36-23)22(33)30-29-21(32)17-6-5-11-27-14-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyIFGKHMQBGXYRSH-UHFFFAOYSA-N
MW528.03 g/mol
LogP3.83
Rot. Bonds6

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

2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3807476) has the molecular formula C25H26ClN5O4S and a molecular weight of 528.03 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
PubChem CID3807476
Molecular FormulaC25H26ClN5O4S
Molecular Weight528.03 g/mol
Exact Mass527.14
IUPAC Name2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
SMILESCC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccnc3)cs2)CC1
InChIInChI=1S/C25H26ClN5O4S/c1-25(2,35-20-8-4-3-7-18(20)26)24(34)31-12-9-16(10-13-31)23-28-19(15-36-23)22(33)30-29-21(32)17-6-5-11-27-14-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyIFGKHMQBGXYRSH-UHFFFAOYSA-N
XLogP3.83
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.03
LogP ≤ 53.83
H-Bond Donors ≤ 52
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'-(2-hydroxy-2-phenylacetyl)-1,3-thiazole-4-carbohydrazide
CID 3857260
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
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-[1-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 3866214
prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3459681
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3699076
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
N'-(pyridine-4-carbonyl)-2-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
CID 3248199

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide (CID 3807476) is 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide is CC(C)(Oc1ccccc1Cl)C(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccnc3)cs2)CC1.
What is the InChIKey of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?
The InChIKey is IFGKHMQBGXYRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O4S/c1-25(2,35-20-8-4-3-7-18(20)26)24(34)31-12-9-16(10-13-31)23-28-19(15-36-23)22(33)30-29-21(32)17-6-5-11-27-14-17/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide?
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 528.03 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 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'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3807476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).