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

C25H42N6O4S2 — CID 176833819

IUPAC4-(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
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)N3CCCCC3)CC2S1
InChIInChI=1S/C25H42N6O4S2/c1-16-10-18(19-11-17(12-26)6-7-22(19)35-2)20(13-27-16)24(32)29-25-28-21-14-31(15-23(21)36-25)37(33,34)30-8-4-3-5-9-30/h16-23,25,27-28H,3-11,13-15H2,1-2H3,(H,29,32)
InChIKeyCFLIMKQCOJXYHB-UHFFFAOYSA-N
MW554.78 g/mol
LogP1.08
Rot. Bonds6

About 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

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 (PubChem CID 176833819) has the molecular formula C25H42N6O4S2 and a molecular weight of 554.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176833819
Molecular FormulaC25H42N6O4S2
Molecular Weight554.78 g/mol
Exact Mass554.27
IUPAC Name4-(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
SMILESCOC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)N3CCCCC3)CC2S1
InChIInChI=1S/C25H42N6O4S2/c1-16-10-18(19-11-17(12-26)6-7-22(19)35-2)20(13-27-16)24(32)29-25-28-21-14-31(15-23(21)36-25)37(33,34)30-8-4-3-5-9-30/h16-23,25,27-28H,3-11,13-15H2,1-2H3,(H,29,32)
InChIKeyCFLIMKQCOJXYHB-UHFFFAOYSA-N
XLogP1.08
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.78
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(C#N)CC1C1CC(C)NCC1C(=O)NC1NC2CN(S(=O)(=O)N3CCCCC3)CC2S1.
What is the InChIKey of 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?
The InChIKey is CFLIMKQCOJXYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O4S2/c1-16-10-18(19-11-17(12-26)6-7-22(19)35-2)20(13-27-16)24(32)29-25-28-21-14-31(15-23(21)36-25)37(33,34)30-8-4-3-5-9-30/h16-23,25,27-28H,3-11,13-15H2,1-2H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 554.78 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 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-piperidin-1-ylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 176833819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).