N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide

C24H26N4OS — CID 11235461

IUPACN-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
SMILESC=C(C)CNC(Sc1ncccc1C(=O)Nc1cc(C)cc(C)c1)c1ccncc1
InChIInChI=1S/C24H26N4OS/c1-16(2)15-27-23(19-7-10-25-11-8-19)30-24-21(6-5-9-26-24)22(29)28-20-13-17(3)12-18(4)14-20/h5-14,23,27H,1,15H2,2-4H3,(H,28,29)
InChIKeyTWIZQJFWNKCPJO-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.30
Rot. Bonds8

About N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide

N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide (PubChem CID 11235461) has the molecular formula C24H26N4OS and a molecular weight of 418.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
PubChem CID11235461
Molecular FormulaC24H26N4OS
Molecular Weight418.57 g/mol
Exact Mass418.18
IUPAC NameN-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
SMILESC=C(C)CNC(Sc1ncccc1C(=O)Nc1cc(C)cc(C)c1)c1ccncc1
InChIInChI=1S/C24H26N4OS/c1-16(2)15-27-23(19-7-10-25-11-8-19)30-24-21(6-5-9-26-24)22(29)28-20-13-17(3)12-18(4)14-20/h5-14,23,27H,1,15H2,2-4H3,(H,28,29)
InChIKeyTWIZQJFWNKCPJO-UHFFFAOYSA-N
XLogP5.30
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[[(2-hydroxyacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 67219233
2-[(3-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 23150953
2-[[[2-(dimethylamino)acetyl]amino]-pyridin-4-ylmethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 67219820
N-(3-chlorophenyl)-2-(1-pyridin-4-ylethylsulfanyl)pyridine-3-carboxamide
CID 23093892
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093889
4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
N-(3,5-dimethylphenyl)-2-[(2-methylsulfanylpyrimidin-4-yl)methylsulfanyl]pyridine-3-carboxamide
CID 11964936
2-[1-(2-amino-4-pyridinyl)-3-(2-morpholin-4-ylethylamino)-2-oxopropyl]sulfanyl-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 67220289
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;hydrochloride
CID 68842926
N-(2-methylprop-2-enyl)-2-methylsulfanylpyridine-3-carboxamide
CID 114618909
N-(4-bromo-3-methylphenyl)-2-(2,2,2-trifluoroethylsulfanyl)pyridine-3-carboxamide
CID 18284821
N-(4-chlorophenyl)-2-[[(2-piperazin-1-ylacetyl)amino]-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide
CID 67219049

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide (CID 11235461) is N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide is C=C(C)CNC(Sc1ncccc1C(=O)Nc1cc(C)cc(C)c1)c1ccncc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
The InChIKey is TWIZQJFWNKCPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS/c1-16(2)15-27-23(19-7-10-25-11-8-19)30-24-21(6-5-9-26-24)22(29)28-20-13-17(3)12-18(4)14-20/h5-14,23,27H,1,15H2,2-4H3,(H,28,29).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[(2-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide has a molecular weight of 418.57 g/mol, XLogP of 5.30, 8 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-methylprop-2-enylamino)-pyridin-4-ylmethyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 11235461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).