N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide

C29H32N2O5 — CID 127045898

IUPACN-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOc1cc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H32N2O5/c1-33-25-11-22(12-26(34-2)27(25)35-3)20-4-6-21(7-5-20)24-13-23(31-36-24)28(32)30-29-14-17-8-18(15-29)10-19(9-17)16-29/h4-7,11-13,17-19H,8-10,14-16H2,1-3H3,(H,30,32)
InChIKeyWAJKTWYEFNTPQP-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.73
Rot. Bonds7

About N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide

N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 127045898) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID127045898
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC NameN-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOc1cc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)cc(OC)c1OC
InChIInChI=1S/C29H32N2O5/c1-33-25-11-22(12-26(34-2)27(25)35-3)20-4-6-21(7-5-20)24-13-23(31-36-24)28(32)30-29-14-17-8-18(15-29)10-19(9-17)16-29/h4-7,11-13,17-19H,8-10,14-16H2,1-3H3,(H,30,32)
InChIKeyWAJKTWYEFNTPQP-UHFFFAOYSA-N
XLogP5.73
TPSA82.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide (CID 127045898) is N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide is COc1cc(-c2ccc(-c3cc(C(=O)NC45CC6CC(CC(C6)C4)C5)no3)cc2)cc(OC)c1OC.
What is the InChIKey of N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WAJKTWYEFNTPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-33-25-11-22(12-26(34-2)27(25)35-3)20-4-6-21(7-5-20)24-13-23(31-36-24)28(32)30-29-14-17-8-18(15-29)10-19(9-17)16-29/h4-7,11-13,17-19H,8-10,14-16H2,1-3H3,(H,30,32).
What are the key properties of N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide?
N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 488.58 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 127045898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).