N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide

C26H31N5O2S — CID 3516870

IUPACN-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide
SMILESCC(C)c1nc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C26H31N5O2S/c1-17(2)22-21-16-33-26(3,4)14-19(21)20(15-27)23(28-22)30-10-12-31(13-11-30)25(34)29-24(32)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3,(H,29,32,34)
InChIKeyDWEBYTOZFIOMTG-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.76
Rot. Bonds3

About N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide

N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide (PubChem CID 3516870) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide
PubChem CID3516870
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC NameN-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide
SMILESCC(C)c1nc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C26H31N5O2S/c1-17(2)22-21-16-33-26(3,4)14-19(21)20(15-27)23(28-22)30-10-12-31(13-11-30)25(34)29-24(32)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3,(H,29,32,34)
InChIKeyDWEBYTOZFIOMTG-UHFFFAOYSA-N
XLogP3.76
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide 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 N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide (CID 3516870) is N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide is CC(C)c1nc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide?
The InChIKey is DWEBYTOZFIOMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-17(2)22-21-16-33-26(3,4)14-19(21)20(15-27)23(28-22)30-10-12-31(13-11-30)25(34)29-24(32)18-8-6-5-7-9-18/h5-9,17H,10-14,16H2,1-4H3,(H,29,32,34).
What are the key properties of N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide?
N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide has a molecular weight of 477.63 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyano-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-6-yl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 3516870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).