N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide

C27H31N3O5 — CID 93140480

IUPACN-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCC(=O)N(C)Cc3ccccc3)C[C@@H]3CCCO3)no2)cc1
InChIInChI=1S/C27H31N3O5/c1-29(18-20-7-4-3-5-8-20)26(31)14-15-30(19-23-9-6-16-34-23)27(32)24-17-25(35-28-24)21-10-12-22(33-2)13-11-21/h3-5,7-8,10-13,17,23H,6,9,14-16,18-19H2,1-2H3/t23-/m0/s1
InChIKeyLYRYBZNJEGGIRQ-QHCPKHFHSA-N
MW477.56 g/mol
LogP4.02
Rot. Bonds10

About N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide

N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide (PubChem CID 93140480) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
PubChem CID93140480
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC NameN-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)N(CCC(=O)N(C)Cc3ccccc3)C[C@@H]3CCCO3)no2)cc1
InChIInChI=1S/C27H31N3O5/c1-29(18-20-7-4-3-5-8-20)26(31)14-15-30(19-23-9-6-16-34-23)27(32)24-17-25(35-28-24)21-10-12-22(33-2)13-11-21/h3-5,7-8,10-13,17,23H,6,9,14-16,18-19H2,1-2H3/t23-/m0/s1
InChIKeyLYRYBZNJEGGIRQ-QHCPKHFHSA-N
XLogP4.02
TPSA85.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-(4-methoxyphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 6621305
N-[3-(furan-2-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93140459
N-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-5-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 51069976
N-[3-(2-methoxyethylamino)-3-oxopropyl]-5-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 93140721
5-(4-chlorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
CID 42280222
N-(2-methoxyethyl)-N-[3-oxo-3-(oxolan-2-ylmethylamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 46141205
5-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93143813
5-(2,5-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperidin-1-ylpropyl)-1,2-oxazole-3-carboxamide
CID 93143825
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
N-[(4-methoxyphenyl)methyl]-2,6-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyridine-4-carboxamide
CID 99940692
5-(3-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-N-[3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]propyl]-1,2-oxazole-3-carboxamide
CID 93140760
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide (CID 93140480) is N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide is COc1ccc(-c2cc(C(=O)N(CCC(=O)N(C)Cc3ccccc3)C[C@@H]3CCCO3)no2)cc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LYRYBZNJEGGIRQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-29(18-20-7-4-3-5-8-20)26(31)14-15-30(19-23-9-6-16-34-23)27(32)24-17-25(35-28-24)21-10-12-22(33-2)13-11-21/h3-5,7-8,10-13,17,23H,6,9,14-16,18-19H2,1-2H3/t23-/m0/s1.
What are the key properties of N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide?
N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 477.56 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]-3-oxopropyl]-5-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 93140480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).