(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

C25H39N3O3 — CID 93208074

IUPAC(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C
InChIInChI=1S/C25H39N3O3/c1-7-15-30-18-22(29)16-28(14-13-19(2)3)17-23-24(21-11-9-8-10-12-21)26-31-25(23)27(6)20(4)5/h7-12,19-20,22,29H,1,13-18H2,2-6H3/t22-/m0/s1
InChIKeyGHADVQLYUVMBMH-QFIPXVFZSA-N
MW429.61 g/mol
LogP4.60
Rot. Bonds14

About (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol

(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (PubChem CID 93208074) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
PubChem CID93208074
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C
InChIInChI=1S/C25H39N3O3/c1-7-15-30-18-22(29)16-28(14-13-19(2)3)17-23-24(21-11-9-8-10-12-21)26-31-25(23)27(6)20(4)5/h7-12,19-20,22,29H,1,13-18H2,2-6H3/t22-/m0/s1
InChIKeyGHADVQLYUVMBMH-QFIPXVFZSA-N
XLogP4.60
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46023923
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-methoxypropan-2-ol
CID 93207716
(2R)-1-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(furan-2-ylmethyl)amino]-3-prop-2-enoxypropan-2-ol
CID 93196312
[(2S)-3-[[5-(diethylamino)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
CID 93207714
(2R)-1-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl-(2-morpholin-4-ylethyl)amino]-3-propan-2-yloxypropan-2-ol
CID 98630730
1-[(3-methylphenyl)methyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 46023929
(2S)-1-[2-morpholin-4-ylethyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93207990
1-[3-methoxypropyl-[(5-morpholin-4-yl-3-phenyl-1,2-oxazol-4-yl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46015055
1-[[5-(dimethylamino)-1-methyl-3-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-3-prop-2-enoxypropan-2-ol
CID 46025473
1-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-phenyl-1,2-oxazol-4-yl]methyl-(3-methylbutyl)amino]-3-phenylmethoxypropan-2-ol
CID 42841547
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol (CID 93208074) is (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@@H](O)CN(CCC(C)C)Cc1c(-c2ccccc2)noc1N(C)C(C)C.
What is the InChIKey of (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
The InChIKey is GHADVQLYUVMBMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-7-15-30-18-22(29)16-28(14-13-19(2)3)17-23-24(21-11-9-8-10-12-21)26-31-25(23)27(6)20(4)5/h7-12,19-20,22,29H,1,13-18H2,2-6H3/t22-/m0/s1.
What are the key properties of (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol?
(2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol has a molecular weight of 429.61 g/mol, XLogP of 4.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-methylbutyl-[[5-[methyl(propan-2-yl)amino]-3-phenyl-1,2-oxazol-4-yl]methyl]amino]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93208074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).