N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide

C24H42ClN5O5S — CID 73005481

About N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide (PubChem CID 73005481) has the molecular formula C24H42ClN5O5S and a molecular weight of 548.15 g/mol. Its IUPAC name is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide
• PubChem CID: 73005481
• Molecular Formula: C24H42ClN5O5S
• Molecular Weight: 548.15 g/mol
• Exact Mass: 547.26
• IUPAC Name: N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide
• SMILES: CCCc1cn(CCCC2CCNC(C(=O)NC(C(C)Cl)C3OC(SC)C(O)C(O)C3O)CC2)nn1
• InChI: InChI=1S/C24H42ClN5O5S/c1-4-6-16-13-30(29-28-16)12-5-7-15-8-9-17(26-11-10-15)23(34)27-18(14(2)25)22-20(32)19(31)21(33)24(35-22)36-3/h13-15,17-22,24,26,31-33H,4-12H2,1-3H3,(H,27,34)
• InChIKey: XAXWMNNNPPIPPD-UHFFFAOYSA-N
• XLogP: 1.05
• TPSA: 141.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.15
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide?

The IUPAC name of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide (CID 73005481) is N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide.

What is the SMILES notation for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide?

The canonical SMILES for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide is CCCc1cn(CCCC2CCNC(C(=O)NC(C(C)Cl)C3OC(SC)C(O)C(O)C3O)CC2)nn1.

What is the InChIKey of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide?

The InChIKey is XAXWMNNNPPIPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42ClN5O5S/c1-4-6-16-13-30(29-28-16)12-5-7-15-8-9-17(26-11-10-15)23(34)27-18(14(2)25)22-20(32)19(31)21(33)24(35-22)36-3/h13-15,17-22,24,26,31-33H,4-12H2,1-3H3,(H,27,34).

What are the key properties of N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide?

N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide has a molecular weight of 548.15 g/mol, XLogP of 1.05, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-[3-(4-propyltriazol-1-yl)propyl]azepane-2-carboxamide is sourced from PubChem (CID 73005481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).