N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide

C22H23N3O2S — CID 156860036

IUPACN-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide
SMILESCc1ccc(NSc2cc(NC(=O)c3cnccc3C)ccc2CCO)cc1
InChIInChI=1S/C22H23N3O2S/c1-15-3-6-18(7-4-15)25-28-21-13-19(8-5-17(21)10-12-26)24-22(27)20-14-23-11-9-16(20)2/h3-9,11,13-14,25-26H,10,12H2,1-2H3,(H,24,27)
InChIKeyDDASOZYKIGVFGO-UHFFFAOYSA-N
MW393.51 g/mol
LogP4.60
Rot. Bonds7

About N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide

N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide (PubChem CID 156860036) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide
PubChem CID156860036
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC NameN-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide
SMILESCc1ccc(NSc2cc(NC(=O)c3cnccc3C)ccc2CCO)cc1
InChIInChI=1S/C22H23N3O2S/c1-15-3-6-18(7-4-15)25-28-21-13-19(8-5-17(21)10-12-26)24-22(27)20-14-23-11-9-16(20)2/h3-9,11,13-14,25-26H,10,12H2,1-2H3,(H,24,27)
InChIKeyDDASOZYKIGVFGO-UHFFFAOYSA-N
XLogP4.60
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-4-methylpyridine-3-carboxamide
CID 110857788
4-methyl-N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 131941237
4-methyl-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860907
2-(2-chloro-4-methylphenyl)-1-(4-methyl-3-pyridinyl)ethanone
CID 106867165
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
3-hydroxy-N-[4-(2-hydroxyethyl)phenyl]pyridine-4-carboxamide
CID 81443250
4-chloro-N-(3-hydroxy-4-methylphenyl)pyridine-3-carboxamide
CID 107701234
N-[3-(4-chloroanilino)sulfanyl-4-fluorophenyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 156859919
N-(4-methylphenyl)-4-methylsulfanyl-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 143426015
N-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]pyridine-4-carboxamide
CID 70789421
N-[5-(2-chloro-5-propan-2-yloxyphenyl)-2-pyridinyl]-4-methylpyridine-3-carboxamide
CID 71010092
N-(2-fluoroethyl)-4-methylpyridine-3-carboxamide
CID 89026003

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide (CID 156860036) is N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide is Cc1ccc(NSc2cc(NC(=O)c3cnccc3C)ccc2CCO)cc1.
What is the InChIKey of N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide?
The InChIKey is DDASOZYKIGVFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-15-3-6-18(7-4-15)25-28-21-13-19(8-5-17(21)10-12-26)24-22(27)20-14-23-11-9-16(20)2/h3-9,11,13-14,25-26H,10,12H2,1-2H3,(H,24,27).
What are the key properties of N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide?
N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyethyl)-3-(4-methylanilino)sulfanylphenyl]-4-methylpyridine-3-carboxamide is sourced from PubChem (CID 156860036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).