5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide

C21H30N4O5 — CID 93143982

IUPAC5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N[C@H](C(=O)NCCN(C)C)C(C)C)no2)c1
InChIInChI=1S/C21H30N4O5/c1-13(2)19(21(27)22-9-10-25(3)4)23-20(26)16-12-18(30-24-16)15-11-14(28-5)7-8-17(15)29-6/h7-8,11-13,19H,9-10H2,1-6H3,(H,22,27)(H,23,26)/t19-/m0/s1
InChIKeyWRSBGEHAEMYMRD-IBGZPJMESA-N
MW418.49 g/mol
LogP1.79
Rot. Bonds10

About 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide

5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 93143982) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
PubChem CID93143982
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(OC)c(-c2cc(C(=O)N[C@H](C(=O)NCCN(C)C)C(C)C)no2)c1
InChIInChI=1S/C21H30N4O5/c1-13(2)19(21(27)22-9-10-25(3)4)23-20(26)16-12-18(30-24-16)15-11-14(28-5)7-8-17(15)29-6/h7-8,11-13,19H,9-10H2,1-6H3,(H,22,27)(H,23,26)/t19-/m0/s1
InChIKeyWRSBGEHAEMYMRD-IBGZPJMESA-N
XLogP1.79
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-chlorophenyl)-N-[1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide
CID 42823042
5-(2,5-dimethoxyphenyl)-N-(1-methoxypropan-2-yl)-1,2-oxazole-3-carboxamide
CID 3674837
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-5-(2,4-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 51069936
5-(2,4-dimethoxyphenyl)-N-[3-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)butan-2-yl]-1,2-oxazole-3-carboxamide
CID 46141512
N-[(2R)-1-(cyclopropylmethylamino)-1-oxopropan-2-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 93143963
(4S)-4-[[5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
CID 97338789
(4R)-4-[[5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carbonyl]amino]pentanoic acid
CID 97338790
N-[1-(benzylamino)-1-oxopropan-2-yl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 48992159
5-(2,5-dimethoxyphenyl)-N-[1-(2,2,2-trifluoroethoxy)propan-2-yl]-1,2-oxazole-3-carboxamide
CID 49029259
N-(1-cyclopropyl-2-methoxyethyl)-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 126791281
N-[2-(4-chlorophenyl)ethyl]-5-(2,5-dimethoxyphenyl)-1,2-oxazole-3-carboxamide
CID 48981217
5-(2,5-dimethoxyphenyl)-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1,2-oxazole-3-carboxamide
CID 48987740

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide (CID 93143982) is 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide is COc1ccc(OC)c(-c2cc(C(=O)N[C@H](C(=O)NCCN(C)C)C(C)C)no2)c1.
What is the InChIKey of 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is WRSBGEHAEMYMRD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N4O5/c1-13(2)19(21(27)22-9-10-25(3)4)23-20(26)16-12-18(30-24-16)15-11-14(28-5)7-8-17(15)29-6/h7-8,11-13,19H,9-10H2,1-6H3,(H,22,27)(H,23,26)/t19-/m0/s1.
What are the key properties of 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide?
5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 1.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 93143982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).