1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea

C21H33N7O2 — CID 86876850

IUPAC1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
SMILESCCN1CCN(c2cc(CNC(=O)NCCCc3nc(C(C)C)no3)ccn2)CC1
InChIInChI=1S/C21H33N7O2/c1-4-27-10-12-28(13-11-27)18-14-17(7-9-22-18)15-24-21(29)23-8-5-6-19-25-20(16(2)3)26-30-19/h7,9,14,16H,4-6,8,10-13,15H2,1-3H3,(H2,23,24,29)
InChIKeyFWTYXEYQXAPPHT-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.16
Rot. Bonds9

About 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea

1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea (PubChem CID 86876850) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea.

Molecular Properties

Compound Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
PubChem CID86876850
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea
SMILESCCN1CCN(c2cc(CNC(=O)NCCCc3nc(C(C)C)no3)ccn2)CC1
InChIInChI=1S/C21H33N7O2/c1-4-27-10-12-28(13-11-27)18-14-17(7-9-22-18)15-24-21(29)23-8-5-6-19-25-20(16(2)3)26-30-19/h7,9,14,16H,4-6,8,10-13,15H2,1-3H3,(H2,23,24,29)
InChIKeyFWTYXEYQXAPPHT-UHFFFAOYSA-N
XLogP2.16
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86873633
N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]pentanamide
CID 49172277
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204012
N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-azaspiro[5.5]undecane-3-carboxamide
CID 86882069
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-propan-2-ylurea
CID 36506612
1-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[(3S)-3-phenylbutyl]urea
CID 52518727
2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 36638093
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-[2-[ethyl(methyl)amino]ethyl]urea
CID 86899195
1-(4-hydroxy-2-methylpentyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]urea
CID 111454262
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-3-(2-cyclopentylethyl)urea
CID 86898877
N,N-diethyl-3-[(2-piperidin-1-yl-4-pyridinyl)methylcarbamoylamino]propanamide
CID 55933714
2-methyl-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]propanamide
CID 32585275

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
The IUPAC name of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea (CID 86876850) is 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea.
What is the SMILES notation for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
The canonical SMILES for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea is CCN1CCN(c2cc(CNC(=O)NCCCc3nc(C(C)C)no3)ccn2)CC1.
What is the InChIKey of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
The InChIKey is FWTYXEYQXAPPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2/c1-4-27-10-12-28(13-11-27)18-14-17(7-9-22-18)15-24-21(29)23-8-5-6-19-25-20(16(2)3)26-30-19/h7,9,14,16H,4-6,8,10-13,15H2,1-3H3,(H2,23,24,29).
What are the key properties of 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea?
1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea has a molecular weight of 415.54 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]urea is sourced from PubChem (CID 86876850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).