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

C21H36N4O4S — CID 176833589

IUPACmethyl 2-[[4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carbonyl]amino]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
SMILESCOC(=O)N1CC2NC(NC(=O)C3CNC(C)CC3C3CCCCC3OC)SC2C1
InChIInChI=1S/C21H36N4O4S/c1-12-8-14(13-6-4-5-7-17(13)28-2)15(9-22-12)19(26)24-20-23-16-10-25(21(27)29-3)11-18(16)30-20/h12-18,20,22-23H,4-11H2,1-3H3,(H,24,26)
InChIKeyJBTFMFTWCJZWTG-UHFFFAOYSA-N
MW440.61 g/mol
LogP1.36
Rot. Bonds4

About 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

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 (PubChem CID 176833589) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 2-[[4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carbonyl]amino]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
PubChem CID176833589
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Namemethyl 2-[[4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carbonyl]amino]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazole-5-carboxylate
SMILESCOC(=O)N1CC2NC(NC(=O)C3CNC(C)CC3C3CCCCC3OC)SC2C1
InChIInChI=1S/C21H36N4O4S/c1-12-8-14(13-6-4-5-7-17(13)28-2)15(9-22-12)19(26)24-20-23-16-10-25(21(27)29-3)11-18(16)30-20/h12-18,20,22-23H,4-11H2,1-3H3,(H,24,26)
InChIKeyJBTFMFTWCJZWTG-UHFFFAOYSA-N
XLogP1.36
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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
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
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(3-chloro-1-methylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832595
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(3-chloro-6-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833375
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-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-[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-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-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxy-1,3-diazinane-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832465
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-hydroxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N1CC2NC(NC(=O)C3CNC(C)CC3C3CCCCC3OC)SC2C1.
What is the InChIKey of 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?
The InChIKey is JBTFMFTWCJZWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-12-8-14(13-6-4-5-7-17(13)28-2)15(9-22-12)19(26)24-20-23-16-10-25(21(27)29-3)11-18(16)30-20/h12-18,20,22-23H,4-11H2,1-3H3,(H,24,26).
What are the key properties of 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?
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 has a molecular weight of 440.61 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176833589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).