(5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C21H23N3O6 — CID 29056675

IUPAC(5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1cc(-c2cc(NC(=O)c3noc4c3C[C@H](C)CC4)on2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-11-5-6-15-13(7-11)19(24-29-15)21(25)22-18-10-14(23-30-18)12-8-16(26-2)20(28-4)17(9-12)27-3/h8-11H,5-7H2,1-4H3,(H,22,25)/t11-/m1/s1
InChIKeyOIDPTEDOGBXQTD-LLVKDONJSA-N
MW413.43 g/mol
LogP3.73
Rot. Bonds6

About (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 29056675) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID29056675
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name(5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESCOc1cc(-c2cc(NC(=O)c3noc4c3C[C@H](C)CC4)on2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O6/c1-11-5-6-15-13(7-11)19(24-29-15)21(25)22-18-10-14(23-30-18)12-8-16(26-2)20(28-4)17(9-12)27-3/h8-11H,5-7H2,1-4H3,(H,22,25)/t11-/m1/s1
InChIKeyOIDPTEDOGBXQTD-LLVKDONJSA-N
XLogP3.73
TPSA108.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide with MolForge

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Related Compounds

(5S)-N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 28718649
(5R)-N-[(2-methoxyphenyl)methyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056659
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254466
(5S)-N-(4-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660402
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 22427619
5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940
(5S)-5-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660417
(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056700
3-methyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]amino]butanoic acid
CID 5004859
5-methyl-N-[2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254461
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254460

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 29056675) is (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is COc1cc(-c2cc(NC(=O)c3noc4c3C[C@H](C)CC4)on2)cc(OC)c1OC.
What is the InChIKey of (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is OIDPTEDOGBXQTD-LLVKDONJSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-11-5-6-15-13(7-11)19(24-29-15)21(25)22-18-10-14(23-30-18)12-8-16(26-2)20(28-4)17(9-12)27-3/h8-11H,5-7H2,1-4H3,(H,22,25)/t11-/m1/s1.
What are the key properties of (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-N-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 29056675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).