N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

C23H24N4O2S — CID 11339172

IUPACN-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C23H24N4O2S/c1-4-21(28)27-20-13-17(7-9-24-20)14-30-23-19(6-5-8-25-23)22(29)26-18-11-15(2)10-16(3)12-18/h5-13H,4,14H2,1-3H3,(H,26,29)(H,24,27,28)
InChIKeyDNOPDNHYMAIYSW-UHFFFAOYSA-N
MW420.54 g/mol
LogP4.99
Rot. Bonds7

About N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 11339172) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID11339172
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC NameN-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C23H24N4O2S/c1-4-21(28)27-20-13-17(7-9-24-20)14-30-23-19(6-5-8-25-23)22(29)26-18-11-15(2)10-16(3)12-18/h5-13H,4,14H2,1-3H3,(H,26,29)(H,24,27,28)
InChIKeyDNOPDNHYMAIYSW-UHFFFAOYSA-N
XLogP4.99
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 11339172) is N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is CCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is DNOPDNHYMAIYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2S/c1-4-21(28)27-20-13-17(7-9-24-20)14-30-23-19(6-5-8-25-23)22(29)26-18-11-15(2)10-16(3)12-18/h5-13H,4,14H2,1-3H3,(H,26,29)(H,24,27,28).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[2-(propanoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 11339172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).