4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide

C21H23Cl2N5S — CID 90179244

IUPAC4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(N2[C@H](C)CCCC[C@@H]2C)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N5S/c1-12-5-3-4-6-13(2)28(12)21-16(10-24)18(19(29-21)20(26)27-11-25)15-8-7-14(22)9-17(15)23/h7-9,11-13H,3-6H2,1-2H3,(H3,25,26,27)/t12-,13+
InChIKeyZPWVWMWRCMLTFR-BETUJISGSA-N
MW448.42 g/mol
LogP6.06
Rot. Bonds4

About 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide

4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide (PubChem CID 90179244) has the molecular formula C21H23Cl2N5S and a molecular weight of 448.42 g/mol. Its IUPAC name is 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide
PubChem CID90179244
Molecular FormulaC21H23Cl2N5S
Molecular Weight448.42 g/mol
Exact Mass447.11
IUPAC Name4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide
SMILES[H]/N=C/N=C(\N)c1sc(N2[C@H](C)CCCC[C@@H]2C)c(C#N)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N5S/c1-12-5-3-4-6-13(2)28(12)21-16(10-24)18(19(29-21)20(26)27-11-25)15-8-7-14(22)9-17(15)23/h7-9,11-13H,3-6H2,1-2H3,(H3,25,26,27)/t12-,13+
InChIKeyZPWVWMWRCMLTFR-BETUJISGSA-N
XLogP6.06
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide?
The IUPAC name of 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide (CID 90179244) is 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide.
What is the SMILES notation for 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide?
The canonical SMILES for 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide is [H]/N=C/N=C(\N)c1sc(N2[C@H](C)CCCC[C@@H]2C)c(C#N)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide?
The InChIKey is ZPWVWMWRCMLTFR-BETUJISGSA-N. The full InChI is InChI=1S/C21H23Cl2N5S/c1-12-5-3-4-6-13(2)28(12)21-16(10-24)18(19(29-21)20(26)27-11-25)15-8-7-14(22)9-17(15)23/h7-9,11-13H,3-6H2,1-2H3,(H3,25,26,27)/t12-,13+.
What are the key properties of 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide?
4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide has a molecular weight of 448.42 g/mol, XLogP of 6.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-(2,4-dichlorophenyl)-5-[(2R,7S)-2,7-dimethylazepan-1-yl]-N'-methanimidoylthiophene-2-carboximidamide is sourced from PubChem (CID 90179244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).