N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide

C24H27N3O4 — CID 121316758

IUPACN-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccno2)cc1
InChIInChI=1S/C24H27N3O4/c1-24(2,3)17-8-10-18(11-9-17)26-22(28)21(16-6-12-19(30-5)13-7-16)27(4)23(29)20-14-15-25-31-20/h6-15,21H,1-5H3,(H,26,28)
InChIKeyJVHYBXVQYDVUSC-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.43
Rot. Bonds6

About N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide

N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide (PubChem CID 121316758) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide
PubChem CID121316758
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide
SMILESCOc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccno2)cc1
InChIInChI=1S/C24H27N3O4/c1-24(2,3)17-8-10-18(11-9-17)26-22(28)21(16-6-12-19(30-5)13-7-16)27(4)23(29)20-14-15-25-31-20/h6-15,21H,1-5H3,(H,26,28)
InChIKeyJVHYBXVQYDVUSC-UHFFFAOYSA-N
XLogP4.43
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639666
N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127043949
N-[1-(4-methoxyphenyl)-2-oxo-2-(4-trimethylsilylanilino)ethyl]-N-methyl-1,2-oxazole-5-carboxamide
CID 140781127
2(R)-6-(3,5-dimethylisoxazol-4-yl)-4-(4-methoxybenzyl)-3-methyl-3,4-dihydroquinoxalin-2(1H)-one (5b)
CID 122164730
3-(4-methoxyphenyl)-N-phenyl-5-isoxazolecarboxamide
CID 2769299
Isoxazole-5-carboxylic acid [cyclohexylcarbamoyl-(3,5-dimethoxy-phenyl)-methyl]-phenyl-amide
CID 3207863
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 16745795
N-[(2S)-1-[[(2S,3S)-1-[(2-butan-2-yloxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 71511553
4-methyl-N-[4-methyl-3-[1-(1,2-oxazole-5-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
CID 127044434
N-(2-fluorophenyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxamide
CID 2769301
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 71499167
N-[(1S)-1-[4-[(3R)-1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,2-oxazole-5-carboxamide
CID 118473375

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide (CID 121316758) is N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide is COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccno2)cc1.
What is the InChIKey of N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is JVHYBXVQYDVUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(2,3)17-8-10-18(11-9-17)26-22(28)21(16-6-12-19(30-5)13-7-16)27(4)23(29)20-14-15-25-31-20/h6-15,21H,1-5H3,(H,26,28).
What are the key properties of N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide?
N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylanilino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 121316758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).