N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

C25H28N4O2S — CID 23151010

IUPACN-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(N3CCC(O)CC3)c2)c1
InChIInChI=1S/C25H28N4O2S/c1-17-12-18(2)14-20(13-17)28-24(31)22-4-3-8-27-25(22)32-16-19-5-9-26-23(15-19)29-10-6-21(30)7-11-29/h3-5,8-9,12-15,21,30H,6-7,10-11,16H2,1-2H3,(H,28,31)
InChIKeyGFAICCQEAPKOEF-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.60
Rot. Bonds6

About N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide

N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 23151010) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID23151010
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(N3CCC(O)CC3)c2)c1
InChIInChI=1S/C25H28N4O2S/c1-17-12-18(2)14-20(13-17)28-24(31)22-4-3-8-27-25(22)32-16-19-5-9-26-23(15-19)29-10-6-21(30)7-11-29/h3-5,8-9,12-15,21,30H,6-7,10-11,16H2,1-2H3,(H,28,31)
InChIKeyGFAICCQEAPKOEF-UHFFFAOYSA-N
XLogP4.60
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[3-[(3,5-dimethylphenyl)carbamoyl]-2-pyridinyl]sulfanylmethyl]pyridine-2-carboxylic acid
CID 23093762
N-(3,5-dimethylphenyl)-2-[(2-propan-2-yloxy-4-pyridinyl)methylsulfanyl]pyridine-3-carboxamide
CID 23093889
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
2-[[2-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 23151005
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-[(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-[(2-amino-4-pyridinyl)methylsulfanyl]-N-(3,5-dimethylphenyl)benzamide
CID 11428473
N-(4-chlorophenyl)-2-[[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
CID 23151074
2-[(2-bromo-4-pyridinyl)methylsulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)pyridine-3-carboxamide
CID 23093912

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 23151010) is N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(N3CCC(O)CC3)c2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is GFAICCQEAPKOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-17-12-18(2)14-20(13-17)28-24(31)22-4-3-8-27-25(22)32-16-19-5-9-26-23(15-19)29-10-6-21(30)7-11-29/h3-5,8-9,12-15,21,30H,6-7,10-11,16H2,1-2H3,(H,28,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[[2-(4-hydroxypiperidin-1-yl)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 23151010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).