(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine

C25H32N6O2 — CID 167298658

IUPAC(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\Cc2nc(Cc3ccccc3)no2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C25H32N6O2/c1-17-22(32-19-11-7-4-8-12-19)14-13-20(28-17)25(26)21(31(2)27)16-24-29-23(30-33-24)15-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-16,26-27H2,1-2H3/b25-21-
InChIKeyHAENHMCCBGIHKT-DAFNUICNSA-N
MW448.57 g/mol
LogP3.75
Rot. Bonds8

About (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine

(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine (PubChem CID 167298658) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
PubChem CID167298658
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\Cc2nc(Cc3ccccc3)no2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C25H32N6O2/c1-17-22(32-19-11-7-4-8-12-19)14-13-20(28-17)25(26)21(31(2)27)16-24-29-23(30-33-24)15-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-16,26-27H2,1-2H3/b25-21-
InChIKeyHAENHMCCBGIHKT-DAFNUICNSA-N
XLogP3.75
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
CID 167298322
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(5-phenyl-1,2,4-oxadiazol-3-yl)prop-1-ene-1,3-diamine
CID 167298766
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(2H-tetrazol-5-yl)prop-1-en-1-amine
CID 167298819
(Z)-6-amino-5-[amino(methyl)amino]-N-benzyl-6-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N-methylhex-5-enamide
CID 154936062
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
CID 167298501
(Z)-5-amino-4-[amino(methyl)amino]-5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)pent-4-en-1-ol
CID 154936315
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]prop-1-en-1-amine
CID 167298872
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(3-propan-2-yl-1,2-oxazol-5-yl)prop-1-ene-1,3-diamine
CID 167298794
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)prop-1-ene-1,3-diamine
CID 167298312
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[5-(4,4,4-trifluorobutyl)-1,2,4-oxadiazol-3-yl]prop-1-ene-1,3-diamine
CID 167298560
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-[3-(cyclopropylmethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]prop-1-en-1-amine
CID 167298638

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine (CID 167298658) is (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine is Cc1nc(/C(N)=C(\Cc2nc(Cc3ccccc3)no2)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine?
The InChIKey is HAENHMCCBGIHKT-DAFNUICNSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-17-22(32-19-11-7-4-8-12-19)14-13-20(28-17)25(26)21(31(2)27)16-24-29-23(30-33-24)15-18-9-5-3-6-10-18/h3,5-6,9-10,13-14,19H,4,7-8,11-12,15-16,26-27H2,1-2H3/b25-21-.
What are the key properties of (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine?
(Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine has a molecular weight of 448.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-3-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine is sourced from PubChem (CID 167298658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).