About N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282223) has the molecular formula C25H34N6O2S
and a molecular weight of 482.65 g/mol. Its IUPAC name is N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.
Molecular Properties
| Compound Name | N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide |
|---|
| PubChem CID | 137282223 |
|---|
| Molecular Formula | C25H34N6O2S |
|---|
| Molecular Weight | 482.65 g/mol |
|---|
| Exact Mass | 482.25 |
|---|
| IUPAC Name | N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide |
|---|
| SMILES | CN(S(=O)c1ccc(/N=C(\N)c2c(N[C@H]3CCCCCC3C#N)cc[nH]c2=O)cc1)C(C)(C)C |
|---|
| InChI | InChI=1S/C25H34N6O2S/c1-25(2,3)31(4)34(33)19-12-10-18(11-13-19)29-23(27)22-21(14-15-28-24(22)32)30-20-9-7-5-6-8-17(20)16-26/h10-15,17,20H,5-9H2,1-4H3,(H2,27,29)(H2,28,30,32)/t17?,20-,34?/m0/s1 |
|---|
| InChIKey | HOVRDIJWXICTJO-GBHHYLMMSA-N |
|---|
| XLogP | 4.05 |
|---|
| TPSA | 127.37 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 482.65 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide 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-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide (CID 137282223) is N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is CN(S(=O)c1ccc(/N=C(\N)c2c(N[C@H]3CCCCCC3C#N)cc[nH]c2=O)cc1)C(C)(C)C.
What is the InChIKey of N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is HOVRDIJWXICTJO-GBHHYLMMSA-N. The full InChI is InChI=1S/C25H34N6O2S/c1-25(2,3)31(4)34(33)19-12-10-18(11-13-19)29-23(27)22-21(14-15-28-24(22)32)30-20-9-7-5-6-8-17(20)16-26/h10-15,17,20H,5-9H2,1-4H3,(H2,27,29)(H2,28,30,32)/t17?,20-,34?/m0/s1.
What are the key properties of N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide?
N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 482.65 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[tert-butyl(methyl)sulfinamoyl]phenyl]-4-[[(1S)-2-cyanocycloheptyl]amino]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).