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

C21H22N4OS — CID 11451760

IUPACN-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCNc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C21H22N4OS/c1-14-9-15(2)11-17(10-14)25-20(26)18-5-4-7-24-21(18)27-13-16-6-8-23-19(12-16)22-3/h4-12H,13H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyIQHNNKOHVQMLOO-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.68
Rot. Bonds6

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

N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (PubChem CID 11451760) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
PubChem CID11451760
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC NameN-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide
SMILESCNc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1
InChIInChI=1S/C21H22N4OS/c1-14-9-15(2)11-17(10-14)25-20(26)18-5-4-7-24-21(18)27-13-16-6-8-23-19(12-16)22-3/h4-12H,13H2,1-3H3,(H,22,23)(H,25,26)
InChIKeyIQHNNKOHVQMLOO-UHFFFAOYSA-N
XLogP4.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.68
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-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide (CID 11451760) is N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is CNc1cc(CSc2ncccc2C(=O)Nc2cc(C)cc(C)c2)ccn1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
The InChIKey is IQHNNKOHVQMLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-9-15(2)11-17(10-14)25-20(26)18-5-4-7-24-21(18)27-13-16-6-8-23-19(12-16)22-3/h4-12H,13H2,1-3H3,(H,22,23)(H,25,26).
What are the key properties of N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide?
N-(3,5-dimethylphenyl)-2-[[2-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 4.68, 6 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-(methylamino)-4-pyridinyl]methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 11451760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).