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

C22H23N5O2S — CID 11441583

IUPAC2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN)c2)c1
InChIInChI=1S/C22H23N5O2S/c1-14-8-15(2)10-17(9-14)26-21(29)18-4-3-6-25-22(18)30-13-16-5-7-24-19(11-16)27-20(28)12-23/h3-11H,12-13,23H2,1-2H3,(H,26,29)(H,24,27,28)
InChIKeySIDPLRKTLMLJQZ-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.54
Rot. Bonds7

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

2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (PubChem CID 11441583) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
PubChem CID11441583
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN)c2)c1
InChIInChI=1S/C22H23N5O2S/c1-14-8-15(2)10-17(9-14)26-21(29)18-4-3-6-25-22(18)30-13-16-5-7-24-19(11-16)27-20(28)12-23/h3-11H,12-13,23H2,1-2H3,(H,26,29)(H,24,27,28)
InChIKeySIDPLRKTLMLJQZ-UHFFFAOYSA-N
XLogP3.54
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide (CID 11441583) is 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)CN)c2)c1.
What is the InChIKey of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
The InChIKey is SIDPLRKTLMLJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-14-8-15(2)10-17(9-14)26-21(29)18-4-3-6-25-22(18)30-13-16-5-7-24-19(11-16)27-20(28)12-23/h3-11H,12-13,23H2,1-2H3,(H,26,29)(H,24,27,28).
What are the key properties of 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide?
2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide has a molecular weight of 421.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-aminoacetyl)amino]-4-pyridinyl]methylsulfanyl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 11441583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).