(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride

C23H38ClN5O — CID 166083647

IUPAC(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride
SMILESC/N=C(Cl)/C(CN1CCCCC(NCCC(C)(C)C)C1)=C(\N)c1cc(C2CC2)on1
InChIInChI=1S/C23H38ClN5O/c1-23(2,3)10-11-27-17-7-5-6-12-29(14-17)15-18(22(24)26-4)21(25)19-13-20(30-28-19)16-8-9-16/h13,16-17,27H,5-12,14-15,25H2,1-4H3/b21-18-,26-22-
InChIKeyJRYOJIZUDXOIEV-LPWDXCQQSA-N
MW436.04 g/mol
LogP4.37
Rot. Bonds8

About (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride

(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride (PubChem CID 166083647) has the molecular formula C23H38ClN5O and a molecular weight of 436.04 g/mol. Its IUPAC name is (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride.

Molecular Properties

Compound Name(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride
PubChem CID166083647
Molecular FormulaC23H38ClN5O
Molecular Weight436.04 g/mol
Exact Mass435.28
IUPAC Name(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride
SMILESC/N=C(Cl)/C(CN1CCCCC(NCCC(C)(C)C)C1)=C(\N)c1cc(C2CC2)on1
InChIInChI=1S/C23H38ClN5O/c1-23(2,3)10-11-27-17-7-5-6-12-29(14-17)15-18(22(24)26-4)21(25)19-13-20(30-28-19)16-8-9-16/h13,16-17,27H,5-12,14-15,25H2,1-4H3/b21-18-,26-22-
InChIKeyJRYOJIZUDXOIEV-LPWDXCQQSA-N
XLogP4.37
TPSA79.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.04
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-methylprop-2-enimidoyl chloride
CID 166083535
(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[9-(3,3-dimethylbutyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-N-ethylprop-2-enimidoyl chloride
CID 166083448
N-cyclohexyl-3-pyrrolidin-1-ylpropanamide;5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 145039908
5-cyclopropyl-N-[2-methyl-1-[(3R)-3-methylpiperidin-1-yl]propan-2-yl]-1,2-oxazole-3-carboxamide
CID 92584063
N-[1-(cyclohexylmethylsulfanyl)-2-methylpiperidin-4-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 145040500
N-[(3R)-1-cyclohexylpiperidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
CID 124863950
5-cyclopropyl-N-[(1S,5R)-8-[[4-(2-pyrrolidin-1-ylethylamino)piperidin-1-yl]sulfonylmethyl]-3-bicyclo[3.2.1]octanyl]-1,2-oxazole-3-carboxamide
CID 146426797
ethyl 1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]piperidine-2-carboxylate
CID 145040505
(5-cyclopropyl-1,2-oxazol-3-yl)-(2-methylpiperidin-1-yl)methanone
CID 22427517
5-cyclopropyl-3-(pyrrolidin-1-ylmethyl)-1,2-oxazole
CID 53017343
N-[2-(aminomethyl)cyclohexyl]-5-cyclopropyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 119612272
N-(1-amino-2-cyclopropylpropan-2-yl)-5-cyclopropyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 119575724

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride?
The IUPAC name of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride (CID 166083647) is (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride.
What is the SMILES notation for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride?
The canonical SMILES for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride is C/N=C(Cl)/C(CN1CCCCC(NCCC(C)(C)C)C1)=C(\N)c1cc(C2CC2)on1.
What is the InChIKey of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride?
The InChIKey is JRYOJIZUDXOIEV-LPWDXCQQSA-N. The full InChI is InChI=1S/C23H38ClN5O/c1-23(2,3)10-11-27-17-7-5-6-12-29(14-17)15-18(22(24)26-4)21(25)19-13-20(30-28-19)16-8-9-16/h13,16-17,27H,5-12,14-15,25H2,1-4H3/b21-18-,26-22-.
What are the key properties of (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride?
(Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride has a molecular weight of 436.04 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-(5-cyclopropyl-1,2-oxazol-3-yl)-2-[[3-(3,3-dimethylbutylamino)azepan-1-yl]methyl]-N-methylprop-2-enimidoyl chloride is sourced from PubChem (CID 166083647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).