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

C25H42N6O4S2 — CID 176833023

IUPAC4-(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
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)NC3CCCC3)CC2S1
InChIInChI=1S/C25H42N6O4S2/c1-15-9-18(19-10-16(11-26)7-8-22(19)35-2)20(12-27-15)24(32)29-25-28-21-13-31(14-23(21)36-25)37(33,34)30-17-5-3-4-6-17/h15-23,25,27-28,30H,3-10,12-14H2,1-2H3,(H,29,32)
InChIKeyPNSRSRIFZNCPCY-UHFFFAOYSA-N
MW554.78 g/mol
LogP1.12
Rot. Bonds7

About 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

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 (PubChem CID 176833023) has the molecular formula C25H42N6O4S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176833023
Molecular FormulaC25H42N6O4S2
Molecular Weight554.78 g/mol
Exact Mass554.27
IUPAC Name4-(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
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)NC3CCCC3)CC2S1
InChIInChI=1S/C25H42N6O4S2/c1-15-9-18(19-10-16(11-26)7-8-22(19)35-2)20(12-27-15)24(32)29-25-28-21-13-31(14-23(21)36-25)37(33,34)30-17-5-3-4-6-17/h15-23,25,27-28,30H,3-10,12-14H2,1-2H3,(H,29,32)
InChIKeyPNSRSRIFZNCPCY-UHFFFAOYSA-N
XLogP1.12
TPSA135.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.78
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 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)-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-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
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
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-(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
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-(4-chlorocyclohexyl)-2,3a,4,6,7,7a-hexahydro-1H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
CID 176832609
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)NC3CCCC3)CC2S1.
What is the InChIKey of 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?
The InChIKey is PNSRSRIFZNCPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O4S2/c1-15-9-18(19-10-16(11-26)7-8-22(19)35-2)20(12-27-15)24(32)29-25-28-21-13-31(14-23(21)36-25)37(33,34)30-17-5-3-4-6-17/h15-23,25,27-28,30H,3-10,12-14H2,1-2H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 554.78 g/mol, XLogP of 1.12, 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)-N-[5-(cyclopentylsulfamoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176833023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).