N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide

C22H28N6OS — CID 11464418

IUPACN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIInChI=1S/C22H28N6OS/c1-15-18(7-6-12-24-15)26-21(25-14-23)28-20(22(2,3)4)27-19(29)13-16-8-10-17(30-5)11-9-16/h6-12,20H,13H2,1-5H3,(H,27,29)(H2,25,26,28)
InChIKeyRUQCYEXVQDXBLC-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.68
Rot. Bonds6

About N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide

N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 11464418) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID11464418
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1
InChIInChI=1S/C22H28N6OS/c1-15-18(7-6-12-24-15)26-21(25-14-23)28-20(22(2,3)4)27-19(29)13-16-8-10-17(30-5)11-9-16/h6-12,20H,13H2,1-5H3,(H,27,29)(H2,25,26,28)
InChIKeyRUQCYEXVQDXBLC-UHFFFAOYSA-N
XLogP3.68
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide (CID 11464418) is N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide is CSc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccnc2C)C(C)(C)C)cc1.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is RUQCYEXVQDXBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-15-18(7-6-12-24-15)26-21(25-14-23)28-20(22(2,3)4)27-19(29)13-16-8-10-17(30-5)11-9-16/h6-12,20H,13H2,1-5H3,(H,27,29)(H2,25,26,28).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 424.57 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(Z)-[(cyanoamino)-[(2-methyl-3-pyridinyl)amino]methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 11464418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).