[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

C22H25N5O4S — CID 3815276

IUPAC[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCC(c3nccn3Cc3c(C)noc3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O4S/c1-14-18(15(2)31-24-14)13-26-11-8-23-21(26)16-6-9-25(10-7-16)22(28)17-4-5-20(32-3)19(12-17)27(29)30/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3
InChIKeyXULNASUNPLVWOS-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.19
Rot. Bonds6

About [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone

[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (PubChem CID 3815276) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
PubChem CID3815276
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
SMILESCSc1ccc(C(=O)N2CCC(c3nccn3Cc3c(C)noc3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O4S/c1-14-18(15(2)31-24-14)13-26-11-8-23-21(26)16-6-9-25(10-7-16)22(28)17-4-5-20(32-3)19(12-17)27(29)30/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3
InChIKeyXULNASUNPLVWOS-UHFFFAOYSA-N
XLogP4.19
TPSA107.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
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

1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[(3-nitrophenyl)methylidene]butan-1-one
CID 5014567
tert-butyl 2-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidine-1-carbonyl]benzoate
CID 3868150
(5-butyl-2-pyridinyl)-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3779683
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 5015413
ethyl 1-(4-methylsulfanyl-3-nitrobenzoyl)piperidine-4-carboxylate
CID 4808933
[4-(ethylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone;hydrochloride
CID 119647028
[4-(methylaminomethyl)piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119545564
1-[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 3252028
[(3R)-3-aminopyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119412091
(3,4-dimethylphenyl)-[4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 72892381
[4-(2-methylpropyl)piperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 112765444
(4-methylpiperidin-1-yl)-[3-nitro-4-(pyridin-4-ylmethylsulfanyl)phenyl]methanone
CID 4691763

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The IUPAC name of [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone (CID 3815276) is [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is CSc1ccc(C(=O)N2CCC(c3nccn3Cc3c(C)noc3C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
The InChIKey is XULNASUNPLVWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-14-18(15(2)31-24-14)13-26-11-8-23-21(26)16-6-9-25(10-7-16)22(28)17-4-5-20(32-3)19(12-17)27(29)30/h4-5,8,11-12,16H,6-7,9-10,13H2,1-3H3.
What are the key properties of [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone?
[4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone has a molecular weight of 455.54 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazol-2-yl]piperidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone is sourced from PubChem (CID 3815276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).