2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

C22H26N4O2 — CID 46002508

IUPAC2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CN(Cc2nc(C(=O)NCc3cccnc3)co2)C(C)C)c1
InChIInChI=1S/C22H26N4O2/c1-16(2)26(13-18-7-4-6-17(3)10-18)14-21-25-20(15-28-21)22(27)24-12-19-8-5-9-23-11-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,27)
InChIKeyMYPHGYWEKYCTPJ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.72
Rot. Bonds8

About 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46002508) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46002508
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCc1cccc(CN(Cc2nc(C(=O)NCc3cccnc3)co2)C(C)C)c1
InChIInChI=1S/C22H26N4O2/c1-16(2)26(13-18-7-4-6-17(3)10-18)14-21-25-20(15-28-21)22(27)24-12-19-8-5-9-23-11-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,27)
InChIKeyMYPHGYWEKYCTPJ-UHFFFAOYSA-N
XLogP3.72
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46002508) is 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is Cc1cccc(CN(Cc2nc(C(=O)NCc3cccnc3)co2)C(C)C)c1.
What is the InChIKey of 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MYPHGYWEKYCTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16(2)26(13-18-7-4-6-17(3)10-18)14-21-25-20(15-28-21)22(27)24-12-19-8-5-9-23-11-19/h4-11,15-16H,12-14H2,1-3H3,(H,24,27).
What are the key properties of 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylphenyl)methyl-propan-2-ylamino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46002508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).