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

C20H36N4O4S2 — CID 176832783

IUPAC4-(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
SMILESCOC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CN(S(C)(=O)=O)CC2S1
InChIInChI=1S/C20H36N4O4S2/c1-12-8-14(13-6-4-5-7-17(13)28-2)15(9-21-12)19(25)23-20-22-16-10-24(30(3,26)27)11-18(16)29-20/h12-18,20-22H,4-11H2,1-3H3,(H,23,25)
InChIKeyPXRIFFDXGTXVGK-UHFFFAOYSA-N
MW460.67 g/mol
LogP0.55
Rot. Bonds5

About 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

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 (PubChem CID 176832783) has the molecular formula C20H36N4O4S2 and a molecular weight of 460.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176832783
Molecular FormulaC20H36N4O4S2
Molecular Weight460.67 g/mol
Exact Mass460.22
IUPAC Name4-(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
SMILESCOC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CN(S(C)(=O)=O)CC2S1
InChIInChI=1S/C20H36N4O4S2/c1-12-8-14(13-6-4-5-7-17(13)28-2)15(9-21-12)19(25)23-20-22-16-10-24(30(3,26)27)11-18(16)29-20/h12-18,20-22H,4-11H2,1-3H3,(H,23,25)
InChIKeyPXRIFFDXGTXVGK-UHFFFAOYSA-N
XLogP0.55
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CN(S(C)(=O)=O)CC2S1.
What is the InChIKey of 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?
The InChIKey is PXRIFFDXGTXVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4S2/c1-12-8-14(13-6-4-5-7-17(13)28-2)15(9-21-12)19(25)23-20-22-16-10-24(30(3,26)27)11-18(16)29-20/h12-18,20-22H,4-11H2,1-3H3,(H,23,25).
What are the key properties of 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?
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 has a molecular weight of 460.67 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176832783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).