2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide

C27H37N5O4S2 — CID 4830324

About 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide

2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (PubChem CID 4830324) has the molecular formula C27H37N5O4S2 and a molecular weight of 559.76 g/mol. Its IUPAC name is 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
• PubChem CID: 4830324
• Molecular Formula: C27H37N5O4S2
• Molecular Weight: 559.76 g/mol
• Exact Mass: 559.23
• IUPAC Name: 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide
• SMILES: C=CCN(CC=C)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1
• InChI: InChI=1S/C27H37N5O4S2/c1-3-14-30(15-4-2)25(33)21-37-27-29-28-26(32(27)23-11-7-5-6-8-12-23)22-10-9-13-24(20-22)38(34,35)31-16-18-36-19-17-31/h3-4,9-10,13,20,23H,1-2,5-8,11-12,14-19,21H2
• InChIKey: JBSDOFSTKXLVGU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 97.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.76
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

The IUPAC name of 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide (CID 4830324) is 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide.

What is the SMILES notation for 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

The canonical SMILES for 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1C1CCCCCC1.

What is the InChIKey of 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

The InChIKey is JBSDOFSTKXLVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4S2/c1-3-14-30(15-4-2)25(33)21-37-27-29-28-26(32(27)23-11-7-5-6-8-12-23)22-10-9-13-24(20-22)38(34,35)31-16-18-36-19-17-31/h3-4,9-10,13,20,23H,1-2,5-8,11-12,14-19,21H2.

What are the key properties of 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide?

2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 559.76 g/mol, XLogP of 4.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-cycloheptyl-5-(3-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 4830324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).