4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide

C29H37N5O6S — CID 59176037

About 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide

4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 59176037) has the molecular formula C29H37N5O6S and a molecular weight of 583.71 g/mol. Its IUPAC name is 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide
• PubChem CID: 59176037
• Molecular Formula: C29H37N5O6S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.25
• IUPAC Name: 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide
• SMILES: CN1CCCCCOc2cc3c(ncnc3cc2OCCCN2CCS(=O)(=O)CC2)Nc2c(ccc3c2OCO3)C1
• InChI: InChI=1S/C29H37N5O6S/c1-33-8-3-2-4-12-37-25-16-22-23(17-26(25)38-13-5-9-34-10-14-41(35,36)15-11-34)30-19-31-29(22)32-27-21(18-33)6-7-24-28(27)40-20-39-24/h6-7,16-17,19H,2-5,8-15,18,20H2,1H3,(H,30,31,32)
• InChIKey: CKYOQZLZWYPFMO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 115.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide?

The IUPAC name of 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide (CID 59176037) is 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide.

What is the SMILES notation for 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide?

The canonical SMILES for 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide is CN1CCCCCOc2cc3c(ncnc3cc2OCCCN2CCS(=O)(=O)CC2)Nc2c(ccc3c2OCO3)C1.

What is the InChIKey of 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide?

The InChIKey is CKYOQZLZWYPFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O6S/c1-33-8-3-2-4-12-37-25-16-22-23(17-26(25)38-13-5-9-34-10-14-41(35,36)15-11-34)30-19-31-29(22)32-27-21(18-33)6-7-24-28(27)40-20-39-24/h6-7,16-17,19H,2-5,8-15,18,20H2,1H3,(H,30,31,32).

What are the key properties of 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide?

4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 583.71 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]propyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 59176037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).