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

C26H44N6O4S2 — CID 176832937

IUPAC4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-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)C3CCC(C)CN3)CC2S1
InChIInChI=1S/C26H44N6O4S2/c1-15-4-7-24(29-11-15)38(34,35)32-13-21-23(14-32)37-26(30-21)31-25(33)20-12-28-16(2)8-18(20)19-9-17(10-27)5-6-22(19)36-3/h15-24,26,28-30H,4-9,11-14H2,1-3H3,(H,31,33)
InChIKeyAHTHASUWYJWIQQ-UHFFFAOYSA-N
MW568.81 g/mol
LogP1.02
Rot. Bonds6

About 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-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-(5-methylpiperidin-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (PubChem CID 176832937) has the molecular formula C26H44N6O4S2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-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-(5-methylpiperidin-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
PubChem CID176832937
Molecular FormulaC26H44N6O4S2
Molecular Weight568.81 g/mol
Exact Mass568.29
IUPAC Name4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-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)C3CCC(C)CN3)CC2S1
InChIInChI=1S/C26H44N6O4S2/c1-15-4-7-24(29-11-15)38(34,35)32-13-21-23(14-32)37-26(30-21)31-25(33)20-12-28-16(2)8-18(20)19-9-17(10-27)5-6-22(19)36-3/h15-24,26,28-30H,4-9,11-14H2,1-3H3,(H,31,33)
InChIKeyAHTHASUWYJWIQQ-UHFFFAOYSA-N
XLogP1.02
TPSA135.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.81
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-(5-piperidin-1-ylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl)piperidine-3-carboxamide
CID 176833819
4-(5-cyano-2-methoxycyclohexyl)-N-[5-(cyclopentylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833023
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
N-[5-(3-chloro-2-methoxycyclohexanecarbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(5-cyano-2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
CID 176833140
4-(2-methoxycyclohexyl)-6-methyl-N-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl)piperidine-3-carboxamide
CID 176832783
4-(5-cyano-2-methoxycyclohexyl)-N-[5-[3-(difluoromethoxy)cyclobutanecarbonyl]-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-6-methylpiperidine-3-carboxamide
CID 176834018
4-(5-cyano-2-methoxycyclohexyl)-N-[5-[3-(difluoromethyl)-4-fluorocyclohexanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832843
methyl 2-[[4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carbonyl]amino]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
CID 176833589
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(5-methylpiperazine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176832594
N-[6-(4-chlorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
CID 176834282
N-[5-(6-chloro-5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-4-(2-chloro-5-methoxypiperidin-4-yl)-6-methylpiperidine-3-carboxamide
CID 176834486
4-(5-methoxy-2-methylpiperidin-4-yl)-6-methyl-N-[5-(piperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176832423

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-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-(5-methylpiperidin-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide (CID 176832937) is 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-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-(5-methylpiperidin-2-yl)sulfonyl-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-(5-methylpiperidin-2-yl)sulfonyl-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)C3CCC(C)CN3)CC2S1.
What is the InChIKey of 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is AHTHASUWYJWIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O4S2/c1-15-4-7-24(29-11-15)38(34,35)32-13-21-23(14-32)37-26(30-21)31-25(33)20-12-28-16(2)8-18(20)19-9-17(10-27)5-6-22(19)36-3/h15-24,26,28-30H,4-9,11-14H2,1-3H3,(H,31,33).
What are the key properties of 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-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-(5-methylpiperidin-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 568.81 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-methoxycyclohexyl)-6-methyl-N-[5-(5-methylpiperidin-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 176832937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).