(5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine

C22H28N5PS — CID 143648915

About (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine

(5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine (PubChem CID 143648915) has the molecular formula C22H28N5PS and a molecular weight of 425.54 g/mol. Its IUPAC name is (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine.

Molecular Properties

• Compound Name: (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine
• PubChem CID: 143648915
• Molecular Formula: C22H28N5PS
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.18
• IUPAC Name: (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine
• SMILES: C/C=C(/P)C/C=C\C(C)CC(CN)Nc1nnc(-c2ccc3cnccc3c2)s1
• InChI: InChI=1S/C22H28N5PS/c1-3-20(28)6-4-5-15(2)11-19(13-23)25-22-27-26-21(29-22)17-7-8-18-14-24-10-9-16(18)12-17/h3-5,7-10,12,14-15,19H,6,11,13,23,28H2,1-2H3,(H,25,27)/b5-4-,20-3+
• InChIKey: GSSWNZFCUVGPRA-VWVIUBMMSA-N
• XLogP: 5.24
• TPSA: 76.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine?

The IUPAC name of (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine (CID 143648915) is (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine.

What is the SMILES notation for (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine?

The canonical SMILES for (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine is C/C=C(/P)C/C=C\C(C)CC(CN)Nc1nnc(-c2ccc3cnccc3c2)s1.

What is the InChIKey of (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine?

The InChIKey is GSSWNZFCUVGPRA-VWVIUBMMSA-N. The full InChI is InChI=1S/C22H28N5PS/c1-3-20(28)6-4-5-15(2)11-19(13-23)25-22-27-26-21(29-22)17-7-8-18-14-24-10-9-16(18)12-17/h3-5,7-10,12,14-15,19H,6,11,13,23,28H2,1-2H3,(H,25,27)/b5-4-,20-3+.

What are the key properties of (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine?

(5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine has a molecular weight of 425.54 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8E)-2-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-4-methyl-8-phosphanyldeca-5,8-diene-1,2-diamine is sourced from PubChem (CID 143648915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).