N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide

C24H21ClFN3O2S — CID 46100602

IUPACN-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1ncccc1C(=O)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H21ClFN3O2S/c1-2-12-32-23-19(4-3-11-27-23)24(30)29(14-16-5-8-18(26)9-6-16)15-22-28-20-13-17(25)7-10-21(20)31-22/h3-11,13H,2,12,14-15H2,1H3
InChIKeyGSPLTPBGGJOCGU-UHFFFAOYSA-N
MW469.97 g/mol
LogP6.36
Rot. Bonds8

About N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide

N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide (PubChem CID 46100602) has the molecular formula C24H21ClFN3O2S and a molecular weight of 469.97 g/mol. Its IUPAC name is N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide
PubChem CID46100602
Molecular FormulaC24H21ClFN3O2S
Molecular Weight469.97 g/mol
Exact Mass469.10
IUPAC NameN-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide
SMILESCCCSc1ncccc1C(=O)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C24H21ClFN3O2S/c1-2-12-32-23-19(4-3-11-27-23)24(30)29(14-16-5-8-18(26)9-6-16)15-22-28-20-13-17(25)7-10-21(20)31-22/h3-11,13H,2,12,14-15H2,1H3
InChIKeyGSPLTPBGGJOCGU-UHFFFAOYSA-N
XLogP6.36
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide (CID 46100602) is N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide is CCCSc1ncccc1C(=O)N(Cc1ccc(F)cc1)Cc1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
The InChIKey is GSPLTPBGGJOCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2S/c1-2-12-32-23-19(4-3-11-27-23)24(30)29(14-16-5-8-18(26)9-6-16)15-22-28-20-13-17(25)7-10-21(20)31-22/h3-11,13H,2,12,14-15H2,1H3.
What are the key properties of N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide?
N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide has a molecular weight of 469.97 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-benzoxazol-2-yl)methyl]-N-[(4-fluorophenyl)methyl]-2-propylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 46100602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).