N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide

C18H20Cl2N2O2S — CID 21187925

IUPACN-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide
SMILESCCC(CC)Oc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1SC
InChIInChI=1S/C18H20Cl2N2O2S/c1-4-12(5-2)24-15-8-11(6-7-16(15)25-3)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyGYNBPGWRZRZWDY-UHFFFAOYSA-N
MW399.34 g/mol
LogP5.93
Rot. Bonds7

About N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide

N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide (PubChem CID 21187925) has the molecular formula C18H20Cl2N2O2S and a molecular weight of 399.34 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide
PubChem CID21187925
Molecular FormulaC18H20Cl2N2O2S
Molecular Weight399.34 g/mol
Exact Mass398.06
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide
SMILESCCC(CC)Oc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1SC
InChIInChI=1S/C18H20Cl2N2O2S/c1-4-12(5-2)24-15-8-11(6-7-16(15)25-3)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyGYNBPGWRZRZWDY-UHFFFAOYSA-N
XLogP5.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide (CID 21187925) is N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide is CCC(CC)Oc1cc(C(=O)Nc2c(Cl)cncc2Cl)ccc1SC.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide?
The InChIKey is GYNBPGWRZRZWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2S/c1-4-12(5-2)24-15-8-11(6-7-16(15)25-3)18(23)22-17-13(19)9-21-10-14(17)20/h6-10,12H,4-5H2,1-3H3,(H,21,22,23).
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide?
N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide has a molecular weight of 399.34 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-4-methylsulfanyl-3-pentan-3-yloxybenzamide is sourced from PubChem (CID 21187925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).