N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C21H25N5O3S — CID 55729115

IUPACN-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCCNc1ncccc1C#N
InChIInChI=1S/C21H25N5O3S/c1-29-18-8-4-3-7-16(18)20(27)26-17(9-13-30-2)21(28)25-12-11-24-19-15(14-22)6-5-10-23-19/h3-8,10,17H,9,11-13H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyPZMFAUFHGVUFMF-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.04
Rot. Bonds11

About N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 55729115) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID55729115
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)NCCNc1ncccc1C#N
InChIInChI=1S/C21H25N5O3S/c1-29-18-8-4-3-7-16(18)20(27)26-17(9-13-30-2)21(28)25-12-11-24-19-15(14-22)6-5-10-23-19/h3-8,10,17H,9,11-13H2,1-2H3,(H,23,24)(H,25,28)(H,26,27)
InChIKeyPZMFAUFHGVUFMF-UHFFFAOYSA-N
XLogP2.04
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]butan-2-yl]benzamide
CID 49208295
N-[1-[[3-(dimethylamino)-3-oxopropyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55752115
N-[1-[2-(4-fluorophenoxy)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43062435
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 42987174
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[(2-phenylmethoxy-4-pyridinyl)methylamino]butan-2-yl]benzamide
CID 55707207
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 8000374
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
N-[1-[2-(3,4-diethoxyphenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001783
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[2-(phenoxymethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 43062598
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 55729115) is N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)NCCNc1ncccc1C#N.
What is the InChIKey of N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is PZMFAUFHGVUFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-29-18-8-4-3-7-16(18)20(27)26-17(9-13-30-2)21(28)25-12-11-24-19-15(14-22)6-5-10-23-19/h3-8,10,17H,9,11-13H2,1-2H3,(H,23,24)(H,25,28)(H,26,27).
What are the key properties of N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 427.53 g/mol, XLogP of 2.04, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(3-cyano-2-pyridinyl)amino]ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 55729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).