4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide

C23H30N4O2S — CID 90786735

IUPAC4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCOc1ccc(SC(C)(CC#N)/C(N)=N/C2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIInChI=1S/C23H30N4O2S/c1-22(7-8-24,30-18-5-3-17(29-2)4-6-18)20(25)27-19-15-9-14-10-16(19)13-23(11-14,12-15)21(26)28/h3-6,14-16,19H,7,9-13H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKeyFSJYPKUAOHGNPZ-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.50
Rot. Bonds7

About 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide

4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide (PubChem CID 90786735) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide
PubChem CID90786735
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide
SMILESCOc1ccc(SC(C)(CC#N)/C(N)=N/C2C3CC4CC2CC(C(N)=O)(C4)C3)cc1
InChIInChI=1S/C23H30N4O2S/c1-22(7-8-24,30-18-5-3-17(29-2)4-6-18)20(25)27-19-15-9-14-10-16(19)13-23(11-14,12-15)21(26)28/h3-6,14-16,19H,7,9-13H2,1-2H3,(H2,25,27)(H2,26,28)
InChIKeyFSJYPKUAOHGNPZ-UHFFFAOYSA-N
XLogP3.50
TPSA114.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide (CID 90786735) is 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide is COc1ccc(SC(C)(CC#N)/C(N)=N/C2C3CC4CC2CC(C(N)=O)(C4)C3)cc1.
What is the InChIKey of 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide?
The InChIKey is FSJYPKUAOHGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-22(7-8-24,30-18-5-3-17(29-2)4-6-18)20(25)27-19-15-9-14-10-16(19)13-23(11-14,12-15)21(26)28/h3-6,14-16,19H,7,9-13H2,1-2H3,(H2,25,27)(H2,26,28).
What are the key properties of 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide?
4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-amino-3-cyano-2-(4-methoxyphenyl)sulfanyl-2-methylpropylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90786735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).