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

C28H42F3N5O3S — CID 176832843

IUPAC4-(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
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(F)C(C(F)F)C3)CC2S1
InChIInChI=1S/C28H42F3N5O3S/c1-14-7-17(18-8-15(10-32)3-6-23(18)39-2)20(11-33-14)26(37)35-28-34-22-12-36(13-24(22)40-28)27(38)16-4-5-21(29)19(9-16)25(30)31/h14-25,28,33-34H,3-9,11-13H2,1-2H3,(H,35,37)
InChIKeyRBPIFWNCOVUAON-UHFFFAOYSA-N
MW585.74 g/mol
LogP2.89
Rot. Bonds6

About 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

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 (PubChem CID 176832843) has the molecular formula C28H42F3N5O3S and a molecular weight of 585.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176832843
Molecular FormulaC28H42F3N5O3S
Molecular Weight585.74 g/mol
Exact Mass585.30
IUPAC Name4-(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
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(F)C(C(F)F)C3)CC2S1
InChIInChI=1S/C28H42F3N5O3S/c1-14-7-17(18-8-15(10-32)3-6-23(18)39-2)20(11-33-14)26(37)35-28-34-22-12-36(13-24(22)40-28)27(38)16-4-5-21(29)19(9-16)25(30)31/h14-25,28,33-34H,3-9,11-13H2,1-2H3,(H,35,37)
InChIKeyRBPIFWNCOVUAON-UHFFFAOYSA-N
XLogP2.89
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.74
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-(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-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833209
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethyl)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832891
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
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
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[6-(difluoromethoxy)piperidine-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833319
N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 176833287
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
N-[5-[5-chloro-6-(difluoromethyl)piperidine-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 176832570

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(F)C(C(F)F)C3)CC2S1.
What is the InChIKey of 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?
The InChIKey is RBPIFWNCOVUAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3N5O3S/c1-14-7-17(18-8-15(10-32)3-6-23(18)39-2)20(11-33-14)26(37)35-28-34-22-12-36(13-24(22)40-28)27(38)16-4-5-21(29)19(9-16)25(30)31/h14-25,28,33-34H,3-9,11-13H2,1-2H3,(H,35,37).
What are the key properties of 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?
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 has a molecular weight of 585.74 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176832843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).