4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide

C31H34N6O3S — CID 122695943

IUPAC4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H34N6O3S/c1-21-30(35(2)34-33-21)24-18-28-29(32-20-24)26-9-8-25(36-12-16-41(38,39)17-13-36)19-27(26)37(28)31(22-6-4-3-5-7-22)23-10-14-40-15-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3/t31-/m1/s1
InChIKeyOCFMGXWVDNADHM-WJOKGBTCSA-N
MW570.72 g/mol
LogP4.54
Rot. Bonds5

About 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide

4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 122695943) has the molecular formula C31H34N6O3S and a molecular weight of 570.72 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID122695943
Molecular FormulaC31H34N6O3S
Molecular Weight570.72 g/mol
Exact Mass570.24
IUPAC Name4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIInChI=1S/C31H34N6O3S/c1-21-30(35(2)34-33-21)24-18-28-29(32-20-24)26-9-8-25(36-12-16-41(38,39)17-13-36)19-27(26)37(28)31(22-6-4-3-5-7-22)23-10-14-40-15-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3/t31-/m1/s1
InChIKeyOCFMGXWVDNADHM-WJOKGBTCSA-N
XLogP4.54
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.72
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide (CID 122695943) is 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide is Cc1nnn(C)c1-c1cnc2c3ccc(N4CCS(=O)(=O)CC4)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1.
What is the InChIKey of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is OCFMGXWVDNADHM-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H34N6O3S/c1-21-30(35(2)34-33-21)24-18-28-29(32-20-24)26-9-8-25(36-12-16-41(38,39)17-13-36)19-27(26)37(28)31(22-6-4-3-5-7-22)23-10-14-40-15-11-23/h3-9,18-20,23,31H,10-17H2,1-2H3/t31-/m1/s1.
What are the key properties of 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide?
4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 570.72 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 122695943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).