N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide

C23H24N4O2 — CID 51346850

IUPACN-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
SMILESCC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)no2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(2)25-14-17-7-9-18(10-8-17)22-12-21(27-29-22)19-5-4-6-20(11-19)23(28)26-16(3)13-24/h4-12,15-16,25H,14H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyGOFDARSHJJLGRM-MRXNPFEDSA-N
MW388.47 g/mol
LogP4.15
Rot. Bonds7

About N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide

N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide (PubChem CID 51346850) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
PubChem CID51346850
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC NameN-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide
SMILESCC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)no2)cc1
InChIInChI=1S/C23H24N4O2/c1-15(2)25-14-17-7-9-18(10-8-17)22-12-21(27-29-22)19-5-4-6-20(11-19)23(28)26-16(3)13-24/h4-12,15-16,25H,14H2,1-3H3,(H,26,28)/t16-/m1/s1
InChIKeyGOFDARSHJJLGRM-MRXNPFEDSA-N
XLogP4.15
TPSA90.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
(3~{s})-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-2-Methyl-3-Phenyl-3~{h}-Isoindol-1-One
CID 78428091
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
5-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2-oxazole
CID 11990715
2-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
CID 1484369
N-(3-methoxypropyl)-2-(3-methyl-5-isoxazolyl)benzamide
CID 2815027
N-cyclohexyl-5-(4-fluorophenyl)-3-isoxazolecarboxamide
CID 15992620
N-cyclohexyl-N-methyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093791
N-cyclopropyl-4-methyl-3-(3-(piperidin-4-yl)benzo[d]isoxazol-6-yl)benzamide
CID 9864418
3,5-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-1,2-oxazole
CID 11990689
N'-propan-2-yl-3-[3-[3-(N'-propan-2-ylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide
CID 11990690
N'-propan-2-yl-3-[3-[4-(N'-propan-2-ylcarbamimidoyl)phenyl]-1,2-oxazol-5-yl]benzenecarboximidamide
CID 11990716

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The IUPAC name of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide (CID 51346850) is N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide.
What is the SMILES notation for N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The canonical SMILES for N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide is CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)no2)cc1.
What is the InChIKey of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
The InChIKey is GOFDARSHJJLGRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-15(2)25-14-17-7-9-18(10-8-17)22-12-21(27-29-22)19-5-4-6-20(11-19)23(28)26-16(3)13-24/h4-12,15-16,25H,14H2,1-3H3,(H,26,28)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide?
N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide has a molecular weight of 388.47 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyanoethyl]-3-[5-[4-[(propan-2-ylamino)methyl]phenyl]-1,2-oxazol-3-yl]benzamide is sourced from PubChem (CID 51346850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).