N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide

C19H16ClF2N3O3S — CID 18228911

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H16ClF2N3O3S/c1-10-14(11(2)28-25-10)9-29-18-13(4-3-7-23-18)17(26)24-12-5-6-16(15(20)8-12)27-19(21)22/h3-8,19H,9H2,1-2H3,(H,24,26)
InChIKeyXRDUENJOPBUVFI-UHFFFAOYSA-N
MW439.87 g/mol
LogP5.49
Rot. Bonds7

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 18228911) has the molecular formula C19H16ClF2N3O3S and a molecular weight of 439.87 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID18228911
Molecular FormulaC19H16ClF2N3O3S
Molecular Weight439.87 g/mol
Exact Mass439.06
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C19H16ClF2N3O3S/c1-10-14(11(2)28-25-10)9-29-18-13(4-3-7-23-18)17(26)24-12-5-6-16(15(20)8-12)27-19(21)22/h3-8,19H,9H2,1-2H3,(H,24,26)
InChIKeyXRDUENJOPBUVFI-UHFFFAOYSA-N
XLogP5.49
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.87
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide (CID 18228911) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide is Cc1noc(C)c1CSc1ncccc1C(=O)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is XRDUENJOPBUVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3O3S/c1-10-14(11(2)28-25-10)9-29-18-13(4-3-7-23-18)17(26)24-12-5-6-16(15(20)8-12)27-19(21)22/h3-8,19H,9H2,1-2H3,(H,24,26).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 439.87 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 18228911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).