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

C27H46ClN3O2S — CID 176834282

IUPACN-[6-(4-chlorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
SMILESCOC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CCC(C3CCC(Cl)CC3)CC2S1
InChIInChI=1S/C27H46ClN3O2S/c1-16-13-21(20-5-3-4-6-24(20)33-2)22(15-29-16)26(32)31-27-30-23-12-9-18(14-25(23)34-27)17-7-10-19(28)11-8-17/h16-25,27,29-30H,3-15H2,1-2H3,(H,31,32)
InChIKeyBRKHZWRHDOBAAO-UHFFFAOYSA-N
MW512.20 g/mol
LogP4.88
Rot. Bonds5

About 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

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 (PubChem CID 176834282) has the molecular formula C27H46ClN3O2S and a molecular weight of 512.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[6-(4-chlorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
PubChem CID176834282
Molecular FormulaC27H46ClN3O2S
Molecular Weight512.20 g/mol
Exact Mass511.30
IUPAC NameN-[6-(4-chlorocyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1,3-benzothiazol-2-yl]-4-(2-methoxycyclohexyl)-6-methylpiperidine-3-carboxamide
SMILESCOC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CCC(C3CCC(Cl)CC3)CC2S1
InChIInChI=1S/C27H46ClN3O2S/c1-16-13-21(20-5-3-4-6-24(20)33-2)22(15-29-16)26(32)31-27-30-23-12-9-18(14-25(23)34-27)17-7-10-19(28)11-8-17/h16-25,27,29-30H,3-15H2,1-2H3,(H,31,32)
InChIKeyBRKHZWRHDOBAAO-UHFFFAOYSA-N
XLogP4.88
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.20
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(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
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-(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-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-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-[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-(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)-6-methyl-N-[5-(3-methyl-1-propan-2-ylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176833720
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCCCC1C1CC(C)NCC1C(=O)NC1NC2CCC(C3CCC(Cl)CC3)CC2S1.
What is the InChIKey of 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?
The InChIKey is BRKHZWRHDOBAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46ClN3O2S/c1-16-13-21(20-5-3-4-6-24(20)33-2)22(15-29-16)26(32)31-27-30-23-12-9-18(14-25(23)34-27)17-7-10-19(28)11-8-17/h16-25,27,29-30H,3-15H2,1-2H3,(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 512.20 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176834282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).