[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone

C22H20N6O4S — CID 135530381

IUPAC[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
SMILESCc1onc(-c2ccccc2)c1-c1csc(C2CCN(C(=O)c3cc([N+](=O)[O-])[nH]n3)CC2)n1
InChIInChI=1S/C22H20N6O4S/c1-13-19(20(26-32-13)14-5-3-2-4-6-14)17-12-33-21(23-17)15-7-9-27(10-8-15)22(29)16-11-18(25-24-16)28(30)31/h2-6,11-12,15H,7-10H2,1H3,(H,24,25)
InChIKeyHAZAAQXWOCHMEQ-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.42
Rot. Bonds5

About [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone

[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone (PubChem CID 135530381) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
PubChem CID135530381
Molecular FormulaC22H20N6O4S
Molecular Weight464.51 g/mol
Exact Mass464.13
IUPAC Name[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone
SMILESCc1onc(-c2ccccc2)c1-c1csc(C2CCN(C(=O)c3cc([N+](=O)[O-])[nH]n3)CC2)n1
InChIInChI=1S/C22H20N6O4S/c1-13-19(20(26-32-13)14-5-3-2-4-6-14)17-12-33-21(23-17)15-7-9-27(10-8-15)22(29)16-11-18(25-24-16)28(30)31/h2-6,11-12,15H,7-10H2,1H3,(H,24,25)
InChIKeyHAZAAQXWOCHMEQ-UHFFFAOYSA-N
XLogP4.42
TPSA131.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1H-imidazol-5-yl-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 23791495
[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 3838705
methyl 3-methyl-2-[[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidine-1-carbonyl]amino]butanoate
CID 4658166
2-amino-5-[2-[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-4-one
CID 74225154
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(3-methylsulfanyl-1H-1,2,4-triazol-5-yl)-1,3-thiazole-4-carboxamide
CID 3866503
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 4999773
N-(2,5-dimethylpyrazol-3-yl)-2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 4990009
[4-(4-methoxyphenyl)piperazin-1-yl]-[2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 3821424
1-[4-[4-[5-methyl-3-[3-(4-methylsulfonylphenyl)phenyl]-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 11307962
1-[4-[4-[5-methyl-3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenyl]-1,2-oxazol-4-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 11238708
1,3-dimethyl-5-[[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 23857613
2-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-N-(1,3,5-trimethylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 3856776

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone (CID 135530381) is [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone is Cc1onc(-c2ccccc2)c1-c1csc(C2CCN(C(=O)c3cc([N+](=O)[O-])[nH]n3)CC2)n1.
What is the InChIKey of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
The InChIKey is HAZAAQXWOCHMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-13-19(20(26-32-13)14-5-3-2-4-6-14)17-12-33-21(23-17)15-7-9-27(10-8-15)22(29)16-11-18(25-24-16)28(30)31/h2-6,11-12,15H,7-10H2,1H3,(H,24,25).
What are the key properties of [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone?
[4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone has a molecular weight of 464.51 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3-thiazol-2-yl]piperidin-1-yl]-(5-nitro-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 135530381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).