(2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide

C32H35FN6O3S — CID 138374957

IUPAC(2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3cc(N4CCS(=O)(=O)[C@H](C)C4)ccc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H35FN6O3S/c1-20-19-38(12-15-43(20,40)41)24-8-9-28-26(17-24)30-29(16-23(18-34-30)31-21(2)35-36-37(31)3)39(28)32(22-10-13-42-14-11-22)25-6-4-5-7-27(25)33/h4-9,16-18,20,22,32H,10-15,19H2,1-3H3/t20-,32+/m1/s1
InChIKeyKXLKZGBBDBNVAJ-CGKQSPDFSA-N
MW602.74 g/mol
LogP5.07
Rot. Bonds5

About (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide

(2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide (PubChem CID 138374957) has the molecular formula C32H35FN6O3S and a molecular weight of 602.74 g/mol. Its IUPAC name is (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide
PubChem CID138374957
Molecular FormulaC32H35FN6O3S
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC Name(2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide
SMILESCc1nnn(C)c1-c1cnc2c3cc(N4CCS(=O)(=O)[C@H](C)C4)ccc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
InChIInChI=1S/C32H35FN6O3S/c1-20-19-38(12-15-43(20,40)41)24-8-9-28-26(17-24)30-29(16-23(18-34-30)31-21(2)35-36-37(31)3)39(28)32(22-10-13-42-14-11-22)25-6-4-5-7-27(25)33/h4-9,16-18,20,22,32H,10-15,19H2,1-3H3/t20-,32+/m1/s1
InChIKeyKXLKZGBBDBNVAJ-CGKQSPDFSA-N
XLogP5.07
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

5-{7-Methanesulfonyl-5-[(S)-oxan-4-yl(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}-1,4-dimethyl-1H-1,2,3-triazole
CID 118196609
7-methylsulfonyl-3-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 153697662
US9725449, Example 29
CID 122686590
US10683290, Example 28
CID 122688390
US10174024, Example 72
CID 122689884
US10174024, Example 71
CID 122689914
US10683290, Example 25
CID 134485952
US10174024, Example 33
CID 138374949
US10174024, Example 34
CID 138374950
US10174024, Example 35
CID 138374951
US10174024, Example 40
CID 138374953
US10174024, Example 52
CID 138374958

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide (CID 138374957) is (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide is Cc1nnn(C)c1-c1cnc2c3cc(N4CCS(=O)(=O)[C@H](C)C4)ccc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.
What is the InChIKey of (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is KXLKZGBBDBNVAJ-CGKQSPDFSA-N. The full InChI is InChI=1S/C32H35FN6O3S/c1-20-19-38(12-15-43(20,40)41)24-8-9-28-26(17-24)30-29(16-23(18-34-30)31-21(2)35-36-37(31)3)39(28)32(22-10-13-42-14-11-22)25-6-4-5-7-27(25)33/h4-9,16-18,20,22,32H,10-15,19H2,1-3H3/t20-,32+/m1/s1.
What are the key properties of (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide?
(2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 602.74 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]pyrido[3,2-b]indol-8-yl]-2-methyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 138374957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).