4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide

C22H35F3N6O4S2 — CID 176833796

IUPAC4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)NCC(F)(F)F)CC2S1
InChIInChI=1S/C22H35F3N6O4S2/c1-12-5-14(15-6-13(7-26)3-4-18(15)35-2)16(8-27-12)20(32)30-21-29-17-9-31(10-19(17)36-21)37(33,34)28-11-22(23,24)25/h12-19,21,27-29H,3-6,8-11H2,1-2H3,(H,30,32)
InChIKeyLFCQGTPNPJZBSV-UHFFFAOYSA-N
MW568.69 g/mol
LogP0.74
Rot. Bonds7

About 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide

4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 176833796) has the molecular formula C22H35F3N6O4S2 and a molecular weight of 568.69 g/mol. Its IUPAC name is 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
PubChem CID176833796
Molecular FormulaC22H35F3N6O4S2
Molecular Weight568.69 g/mol
Exact Mass568.21
IUPAC Name4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)NCC(F)(F)F)CC2S1
InChIInChI=1S/C22H35F3N6O4S2/c1-12-5-14(15-6-13(7-26)3-4-18(15)35-2)16(8-27-12)20(32)30-21-29-17-9-31(10-19(17)36-21)37(33,34)28-11-22(23,24)25/h12-19,21,27-29H,3-6,8-11H2,1-2H3,(H,30,32)
InChIKeyLFCQGTPNPJZBSV-UHFFFAOYSA-N
XLogP0.74
TPSA135.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (CID 176833796) is 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is COC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)NCC(F)(F)F)CC2S1.
What is the InChIKey of 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is LFCQGTPNPJZBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N6O4S2/c1-12-5-14(15-6-13(7-26)3-4-18(15)35-2)16(8-27-12)20(32)30-21-29-17-9-31(10-19(17)36-21)37(33,34)28-11-22(23,24)25/h12-19,21,27-29H,3-6,8-11H2,1-2H3,(H,30,32).
What are the key properties of 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?
4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 568.69 g/mol, XLogP of 0.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 176833796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).