N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide

C20H24Cl2N4O3 — CID 86874062

IUPACN-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide
SMILESCc1cc(C(=O)N2CCN(C(=O)NCC(C)(C)c3ccc(Cl)c(Cl)c3)CC2)on1
InChIInChI=1S/C20H24Cl2N4O3/c1-13-10-17(29-24-13)18(27)25-6-8-26(9-7-25)19(28)23-12-20(2,3)14-4-5-15(21)16(22)11-14/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,28)
InChIKeyBAXDCOOZDXRKBX-UHFFFAOYSA-N
MW439.34 g/mol
LogP3.74
Rot. Bonds4

About N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide

N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide (PubChem CID 86874062) has the molecular formula C20H24Cl2N4O3 and a molecular weight of 439.34 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide
PubChem CID86874062
Molecular FormulaC20H24Cl2N4O3
Molecular Weight439.34 g/mol
Exact Mass438.12
IUPAC NameN-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide
SMILESCc1cc(C(=O)N2CCN(C(=O)NCC(C)(C)c3ccc(Cl)c(Cl)c3)CC2)on1
InChIInChI=1S/C20H24Cl2N4O3/c1-13-10-17(29-24-13)18(27)25-6-8-26(9-7-25)19(28)23-12-20(2,3)14-4-5-15(21)16(22)11-14/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,28)
InChIKeyBAXDCOOZDXRKBX-UHFFFAOYSA-N
XLogP3.74
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 24794134
5-(3,4-Dichlorophenyl)-N-[2-(morpholin-4-YL)ethyl]-1,2-oxazole-3-carboxamide
CID 22427485
N-[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-4-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 44522209
Methyl 2-[3-[(3,4-dichlorophenyl)methylcarbamoyl]-1,2-oxazol-5-yl]piperidine-1-carboxylate
CID 49795115
N-[[(3R)-1-[2-(3,4-dichlorophenyl)ethyl]pyrrolidin-3-yl]methyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 152092486
(4-Chloro-2-methylphenyl){1-[(3-isopropyl-5-isoxazolyl)carbonyl]-3-piperidinyl}methanone
CID 16189842
N-[(3,4-dichlorophenyl)methyl]-5-[1-(3-phenylpropanoyl)piperidin-2-yl]-1,2-oxazole-3-carboxamide
CID 49778588
5-[1-(cyclohexanecarbonyl)piperidin-2-yl]-N-[(3,4-dichlorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 49789857
5-(1-benzoylpiperidin-2-yl)-N-[(3,4-dichlorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 49795181
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 45812422
3-(3-chlorophenyl)-N-ethyl-N-[2-(methylamino)-2-oxoethyl]-1,2-oxazole-5-carboxamide
CID 51102353
3-(3-chlorophenyl)-N-[1-(dimethylamino)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 51102360

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide (CID 86874062) is N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide is Cc1cc(C(=O)N2CCN(C(=O)NCC(C)(C)c3ccc(Cl)c(Cl)c3)CC2)on1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide?
The InChIKey is BAXDCOOZDXRKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O3/c1-13-10-17(29-24-13)18(27)25-6-8-26(9-7-25)19(28)23-12-20(2,3)14-4-5-15(21)16(22)11-14/h4-5,10-11H,6-9,12H2,1-3H3,(H,23,28).
What are the key properties of N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide?
N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide has a molecular weight of 439.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-2-methylpropyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 86874062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).