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

C23H25N3O2S — CID 23093889

IUPACN-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(OC(C)C)c2)c1
InChIInChI=1S/C23H25N3O2S/c1-15(2)28-21-13-18(7-9-24-21)14-29-23-20(6-5-8-25-23)22(27)26-19-11-16(3)10-17(4)12-19/h5-13,15H,14H2,1-4H3,(H,26,27)
InChIKeyITRKCWDBAJZONG-UHFFFAOYSA-N
MW407.54 g/mol
LogP5.43
Rot. Bonds7

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

N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 23093889) has the molecular formula C23H25N3O2S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
PubChem CID23093889
Molecular FormulaC23H25N3O2S
Molecular Weight407.54 g/mol
Exact Mass407.17
IUPAC NameN-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(OC(C)C)c2)c1
InChIInChI=1S/C23H25N3O2S/c1-15(2)28-21-13-18(7-9-24-21)14-29-23-20(6-5-8-25-23)22(27)26-19-11-16(3)10-17(4)12-19/h5-13,15H,14H2,1-4H3,(H,26,27)
InChIKeyITRKCWDBAJZONG-UHFFFAOYSA-N
XLogP5.43
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
N-(3,5-dimethylphenyl)-2-[[2-(propylcarbamoylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 11305473
N-(3-propan-2-yloxyphenyl)-2-(pyridin-4-ylmethylsulfanyl)pyridine-3-carboxamide
CID 23093989
N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23151010
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 11964936
2-[(2-acetamido-4-pyridinyl)methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11166118
2-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)benzamide
CID 11428473
2-[(3-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 23150953
2-[[2-[(2-hydroxyacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(4-hydroxy-3,5-dimethylphenyl)pyridine-3-carboxamide
CID 11235977
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 47044077
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 10458018

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide (CID 23093889) is N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(OC(C)C)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is ITRKCWDBAJZONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S/c1-15(2)28-21-13-18(7-9-24-21)14-29-23-20(6-5-8-25-23)22(27)26-19-11-16(3)10-17(4)12-19/h5-13,15H,14H2,1-4H3,(H,26,27).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 23093889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).