N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide

C25H28N6OS — CID 11351651

IUPACN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1
InChIInChI=1S/C25H28N6OS/c1-25(2,3)23(30-22(32)15-17-10-12-18(33-4)13-11-17)31-24(28-16-26)29-21-9-5-8-20-19(21)7-6-14-27-20/h5-14,23H,15H2,1-4H3,(H,30,32)(H2,28,29,31)
InChIKeyHFCMVXMNUZWGLN-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.53
Rot. Bonds6

About N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide

N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide (PubChem CID 11351651) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
PubChem CID11351651
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC NameN-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide
SMILESCSc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1
InChIInChI=1S/C25H28N6OS/c1-25(2,3)23(30-22(32)15-17-10-12-18(33-4)13-11-17)31-24(28-16-26)29-21-9-5-8-20-19(21)7-6-14-27-20/h5-14,23H,15H2,1-4H3,(H,30,32)(H2,28,29,31)
InChIKeyHFCMVXMNUZWGLN-UHFFFAOYSA-N
XLogP4.53
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.53
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)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
The IUPAC name of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide (CID 11351651) is N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
The canonical SMILES for N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide is CSc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1.
What is the InChIKey of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
The InChIKey is HFCMVXMNUZWGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-25(2,3)23(30-22(32)15-17-10-12-18(33-4)13-11-17)31-24(28-16-26)29-21-9-5-8-20-19(21)7-6-14-27-20/h5-14,23H,15H2,1-4H3,(H,30,32)(H2,28,29,31).
What are the key properties of N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide?
N-[1-[(Z)-[(cyanoamino)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide has a molecular weight of 460.61 g/mol, XLogP of 4.53, 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)-(quinolin-5-ylamino)methylidene]amino]-2,2-dimethylpropyl]-2-(4-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 11351651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).