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

C22H25FN4O2 — CID 46149107

IUPAC2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2cccnc2)co1
InChIInChI=1S/C22H25FN4O2/c1-3-16(2)27(13-17-6-8-19(23)9-7-17)14-21-26-20(15-29-21)22(28)25-12-18-5-4-10-24-11-18/h4-11,15-16H,3,12-14H2,1-2H3,(H,25,28)
InChIKeyPNNCEDASUHRWPE-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.94
Rot. Bonds9

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

2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46149107) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
PubChem CID46149107
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
SMILESCCC(C)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2cccnc2)co1
InChIInChI=1S/C22H25FN4O2/c1-3-16(2)27(13-17-6-8-19(23)9-7-17)14-21-26-20(15-29-21)22(28)25-12-18-5-4-10-24-11-18/h4-11,15-16H,3,12-14H2,1-2H3,(H,25,28)
InChIKeyPNNCEDASUHRWPE-UHFFFAOYSA-N
XLogP3.94
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46149107) is 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is CCC(C)N(Cc1ccc(F)cc1)Cc1nc(C(=O)NCc2cccnc2)co1.
What is the InChIKey of 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is PNNCEDASUHRWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-3-16(2)27(13-17-6-8-19(23)9-7-17)14-21-26-20(15-29-21)22(28)25-12-18-5-4-10-24-11-18/h4-11,15-16H,3,12-14H2,1-2H3,(H,25,28).
What are the key properties of 2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?
2-[[butan-2-yl-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 3.94, 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-[(4-fluorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46149107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).