2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

C22H20FN3O2S — CID 42401658

IUPAC2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1ncsc1CCN(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C22H20FN3O2S/c1-14-20(29-13-24-14)9-10-26(2)22(27)16-7-8-18-19(11-16)28-21(25-18)12-15-5-3-4-6-17(15)23/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeySILFVLUXCXQFFG-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.64
Rot. Bonds6

About 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide

2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide (PubChem CID 42401658) has the molecular formula C22H20FN3O2S and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
PubChem CID42401658
Molecular FormulaC22H20FN3O2S
Molecular Weight409.49 g/mol
Exact Mass409.13
IUPAC Name2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide
SMILESCc1ncsc1CCN(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIInChI=1S/C22H20FN3O2S/c1-14-20(29-13-24-14)9-10-26(2)22(27)16-7-8-18-19(11-16)28-21(25-18)12-15-5-3-4-6-17(15)23/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeySILFVLUXCXQFFG-UHFFFAOYSA-N
XLogP4.64
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide (CID 42401658) is 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide is Cc1ncsc1CCN(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
The InChIKey is SILFVLUXCXQFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2S/c1-14-20(29-13-24-14)9-10-26(2)22(27)16-7-8-18-19(11-16)28-21(25-18)12-15-5-3-4-6-17(15)23/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide?
2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1,3-benzoxazole-6-carboxamide is sourced from PubChem (CID 42401658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).