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

C24H27N5O2S — CID 11247914

IUPAC2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C24H27N5O2S/c1-16-10-17(2)12-19(11-16)27-23(31)20-6-5-8-26-24(20)32-15-18-7-9-25-21(13-18)28-22(30)14-29(3)4/h5-13H,14-15H2,1-4H3,(H,27,31)(H,25,28,30)
InChIKeyVUSNQNNIKGYUQC-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.14
Rot. Bonds8

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

2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 11247914) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
PubChem CID11247914
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C24H27N5O2S/c1-16-10-17(2)12-19(11-16)27-23(31)20-6-5-8-26-24(20)32-15-18-7-9-25-21(13-18)28-22(30)14-29(3)4/h5-13H,14-15H2,1-4H3,(H,27,31)(H,25,28,30)
InChIKeyVUSNQNNIKGYUQC-UHFFFAOYSA-N
XLogP4.14
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (CID 11247914) is 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN(C)C)c2)c1.
What is the InChIKey of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The InChIKey is VUSNQNNIKGYUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-16-10-17(2)12-19(11-16)27-23(31)20-6-5-8-26-24(20)32-15-18-7-9-25-21(13-18)28-22(30)14-29(3)4/h5-13H,14-15H2,1-4H3,(H,27,31)(H,25,28,30).
What are the key properties of 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(dimethylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 11247914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).