2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

C22H24Cl2N4O2 — CID 42834405

IUPAC2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1nc(C(=O)NCc2cccnc2)co1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N4O2/c1-3-15(2)28(12-17-6-7-18(23)9-19(17)24)13-21-27-20(14-30-21)22(29)26-11-16-5-4-8-25-10-16/h4-10,14-15H,3,11-13H2,1-2H3,(H,26,29)
InChIKeyMNPKVQXUYPKLFF-UHFFFAOYSA-N
MW447.37 g/mol
LogP5.11
Rot. Bonds9

About 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 42834405) has the molecular formula C22H24Cl2N4O2 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID42834405
Molecular FormulaC22H24Cl2N4O2
Molecular Weight447.37 g/mol
Exact Mass446.13
IUPAC Name2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1nc(C(=O)NCc2cccnc2)co1)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H24Cl2N4O2/c1-3-15(2)28(12-17-6-7-18(23)9-19(17)24)13-21-27-20(14-30-21)22(29)26-11-16-5-4-8-25-10-16/h4-10,14-15H,3,11-13H2,1-2H3,(H,26,29)
InChIKeyMNPKVQXUYPKLFF-UHFFFAOYSA-N
XLogP5.11
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.37
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93158069
2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(2-morpholin-4-ylethyl)-1,3-oxazole-4-carboxamide
CID 42834398
2-[[(2,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157040
2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46001286
2-[[(2-methoxyphenyl)methyl-(1-phenylethyl)amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835150
2-[[butan-2-yl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42835128
2-[[benzyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-butan-2-yl-1,3-oxazole-4-carboxamide
CID 46001264
2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93157177
2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 93156723
2-[[(2,4-dichlorophenyl)methyl-propan-2-ylamino]methyl]-N-[(1R)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93158045
2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 46002445
2-[[benzyl-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833572

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 42834405) is 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is CCC(C)N(Cc1nc(C(=O)NCc2cccnc2)co1)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is MNPKVQXUYPKLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O2/c1-3-15(2)28(12-17-6-7-18(23)9-19(17)24)13-21-27-20(14-30-21)22(29)26-11-16-5-4-8-25-10-16/h4-10,14-15H,3,11-13H2,1-2H3,(H,26,29).
What are the key properties of 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 447.37 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[butan-2-yl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42834405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).