4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide

C32H37N7O3S — CID 122694874

IUPAC4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CC(C)S(=O)(=O)C(C)C4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N7O3S/c1-20-18-38(19-21(2)43(20,40)41)28-11-10-26-29-27(16-25(17-33-29)30-22(3)35-36-37(30)4)39(32(26)34-28)31(23-8-6-5-7-9-23)24-12-14-42-15-13-24/h5-11,16-17,20-21,24,31H,12-15,18-19H2,1-4H3/t20?,21?,31-/m1/s1
InChIKeyXAISRROHYWMXCE-IRJFJMQCSA-N
MW599.76 g/mol
LogP4.72
Rot. Bonds5

About 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide

4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide (PubChem CID 122694874) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide
PubChem CID122694874
Molecular FormulaC32H37N7O3S
Molecular Weight599.76 g/mol
Exact Mass599.27
IUPAC Name4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CC(C)S(=O)(=O)C(C)C4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C32H37N7O3S/c1-20-18-38(19-21(2)43(20,40)41)28-11-10-26-29-27(16-25(17-33-29)30-22(3)35-36-37(30)4)39(32(26)34-28)31(23-8-6-5-7-9-23)24-12-14-42-15-13-24/h5-11,16-17,20-21,24,31H,12-15,18-19H2,1-4H3/t20?,21?,31-/m1/s1
InChIKeyXAISRROHYWMXCE-IRJFJMQCSA-N
XLogP4.72
TPSA108.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide (CID 122694874) is 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide is Cc1nnn(C)c1-c1cnc2c3ccc(N4CC(C)S(=O)(=O)C(C)C4)nc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is XAISRROHYWMXCE-IRJFJMQCSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-20-18-38(19-21(2)43(20,40)41)28-11-10-26-29-27(16-25(17-33-29)30-22(3)35-36-37(30)4)39(32(26)34-28)31(23-8-6-5-7-9-23)24-12-14-42-15-13-24/h5-11,16-17,20-21,24,31H,12-15,18-19H2,1-4H3/t20?,21?,31-/m1/s1.
What are the key properties of 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide?
4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 599.76 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]-2,6-dimethyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 122694874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).