(E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide

C24H29N5O5 — CID 171705678

IUPAC(E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)NC1CCc2onc(C(=O)NCC34CCN(CC3)C4)c2C1)NCc1ccco1
InChIInChI=1S/C24H29N5O5/c30-20(25-13-17-2-1-11-33-17)5-6-21(31)27-16-3-4-19-18(12-16)22(28-34-19)23(32)26-14-24-7-9-29(15-24)10-8-24/h1-2,5-6,11,16H,3-4,7-10,12-15H2,(H,25,30)(H,26,32)(H,27,31)/b6-5+
InChIKeyNPBBNAAUFICZEL-AATRIKPKSA-N
MW467.53 g/mol
LogP0.94
Rot. Bonds8

About (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide

(E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide (PubChem CID 171705678) has the molecular formula C24H29N5O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide
PubChem CID171705678
Molecular FormulaC24H29N5O5
Molecular Weight467.53 g/mol
Exact Mass467.22
IUPAC Name(E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide
SMILESO=C(/C=C/C(=O)NC1CCc2onc(C(=O)NCC34CCN(CC3)C4)c2C1)NCc1ccco1
InChIInChI=1S/C24H29N5O5/c30-20(25-13-17-2-1-11-33-17)5-6-21(31)27-16-3-4-19-18(12-16)22(28-34-19)23(32)26-14-24-7-9-29(15-24)10-8-24/h1-2,5-6,11,16H,3-4,7-10,12-15H2,(H,25,30)(H,26,32)(H,27,31)/b6-5+
InChIKeyNPBBNAAUFICZEL-AATRIKPKSA-N
XLogP0.94
TPSA129.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide with MolForge

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Related Compounds

N-(furan-2-ylmethyl)-5-[(2-methylpyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155870774
N-(furan-2-ylmethyl)-6-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 24947639
N-(cyclopropylmethyl)-5-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155871127
N-(cyclopropylmethyl)-5-(pyridin-3-ylsulfonylamino)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155879912
5-benzamido-N-propan-2-yl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155872314
N-(furan-2-ylmethyl)-2-[4-(3-phenylprop-2-enoylamino)piperidin-1-yl]benzamide
CID 75140857
N-(cyclopropylmethyl)-5-[(2-methylphenyl)methylamino]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 155875836
(5-tert-butyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19582948
(5R)-5-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40651666
1-(cyclohexylmethyl)-5-(furan-2-ylmethylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164082
1-(furan-2-ylmethyl)-3-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91910732
1-(cyclopentylmethyl)-3-(furan-2-ylmethyl)urea
CID 47172133

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide?
The IUPAC name of (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide (CID 171705678) is (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide?
The canonical SMILES for (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide is O=C(/C=C/C(=O)NC1CCc2onc(C(=O)NCC34CCN(CC3)C4)c2C1)NCc1ccco1.
What is the InChIKey of (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide?
The InChIKey is NPBBNAAUFICZEL-AATRIKPKSA-N. The full InChI is InChI=1S/C24H29N5O5/c30-20(25-13-17-2-1-11-33-17)5-6-21(31)27-16-3-4-19-18(12-16)22(28-34-19)23(32)26-14-24-7-9-29(15-24)10-8-24/h1-2,5-6,11,16H,3-4,7-10,12-15H2,(H,25,30)(H,26,32)(H,27,31)/b6-5+.
What are the key properties of (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide?
(E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide has a molecular weight of 467.53 g/mol, XLogP of 0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[3-(1-azabicyclo[2.2.1]heptan-4-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1,2-benzoxazol-5-yl]-N-(furan-2-ylmethyl)but-2-enediamide is sourced from PubChem (CID 171705678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).