(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide

C21H29N3O3 — CID 97456500

IUPAC(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide
SMILESC/C(=C\C(=O)N(C)CC(=O)Nc1cc(C)on1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3/c1-13(21-9-15-6-16(10-21)8-17(7-15)11-21)4-20(26)24(3)12-19(25)22-18-5-14(2)27-23-18/h4-5,15-17H,6-12H2,1-3H3,(H,22,23,25)/b13-4+
InChIKeyLUJHHQFKAHBJNT-YIXHJXPBSA-N
MW371.48 g/mol
LogP3.54
Rot. Bonds5

About (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide

(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide (PubChem CID 97456500) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide
PubChem CID97456500
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide
SMILESC/C(=C\C(=O)N(C)CC(=O)Nc1cc(C)on1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3/c1-13(21-9-15-6-16(10-21)8-17(7-15)11-21)4-20(26)24(3)12-19(25)22-18-5-14(2)27-23-18/h4-5,15-17H,6-12H2,1-3H3,(H,22,23,25)/b13-4+
InChIKeyLUJHHQFKAHBJNT-YIXHJXPBSA-N
XLogP3.54
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

2-(1-adamantyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2874506
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]adamantane-2-carboxamide
CID 51267576
2-amino-N,2-dimethyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 61265039
2-amino-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 60947011
2-(cyclopropylmethylamino)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide;hydrochloride
CID 119697251
(E)-3-(4-acetamidophenyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]prop-2-enamide
CID 51334153
2-(2-bicyclo[2.2.1]heptanyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 51267331
2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 76993005
2-(butan-2-ylamino)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 60947783
2-[cyclohexyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 18078417
(2R)-2-amino-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 54996242
2-[(2-methoxyacetyl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 47126662

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide?
The IUPAC name of (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide (CID 97456500) is (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide.
What is the SMILES notation for (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide?
The canonical SMILES for (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide is C/C(=C\C(=O)N(C)CC(=O)Nc1cc(C)on1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide?
The InChIKey is LUJHHQFKAHBJNT-YIXHJXPBSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-13(21-9-15-6-16(10-21)8-17(7-15)11-21)4-20(26)24(3)12-19(25)22-18-5-14(2)27-23-18/h4-5,15-17H,6-12H2,1-3H3,(H,22,23,25)/b13-4+.
What are the key properties of (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide?
(E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide has a molecular weight of 371.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]but-2-enamide is sourced from PubChem (CID 97456500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).