4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

C25H42Cl2N6O3S — CID 176832737

IUPAC4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(C)C(Cl)N3)CC2S1
InChIInChI=1S/C25H42Cl2N6O3S/c1-12-4-5-17(30-22(12)27)24(35)33-10-18-20(11-33)37-25(31-18)32-23(34)16-8-28-13(2)6-14(16)15-7-21(26)29-9-19(15)36-3/h12-22,25,28-31H,4-11H2,1-3H3,(H,32,34)
InChIKeyFACYCUYMQZAAQV-UHFFFAOYSA-N
MW577.62 g/mol
LogP1.06
Rot. Bonds5

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176832737) has the molecular formula C25H42Cl2N6O3S and a molecular weight of 577.62 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
PubChem CID176832737
Molecular FormulaC25H42Cl2N6O3S
Molecular Weight577.62 g/mol
Exact Mass576.24
IUPAC Name4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(C)C(Cl)N3)CC2S1
InChIInChI=1S/C25H42Cl2N6O3S/c1-12-4-5-17(30-22(12)27)24(35)33-10-18-20(11-33)37-25(31-18)32-23(34)16-8-28-13(2)6-14(16)15-7-21(26)29-9-19(15)36-3/h12-22,25,28-31H,4-11H2,1-3H3,(H,32,34)
InChIKeyFACYCUYMQZAAQV-UHFFFAOYSA-N
XLogP1.06
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.62
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-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

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-(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
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-methoxypiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833866
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-[5-chloro-6-(difluoromethyl)piperidine-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 176832570
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-methyl-5-(trifluoromethoxy)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176834240
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[6-(trifluoromethyl)diazinane-3-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176832454
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[2-(trifluoromethyl)-1,3-diazinane-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176834433
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-(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-[4,6-dimethyl-5-(trifluoromethyl)piperidine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832865
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176832737) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-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-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The canonical SMILES for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(C)C(Cl)N3)CC2S1.
What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The InChIKey is FACYCUYMQZAAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42Cl2N6O3S/c1-12-4-5-17(30-22(12)27)24(35)33-10-18-20(11-33)37-25(31-18)32-23(34)16-8-28-13(2)6-14(16)15-7-21(26)29-9-19(15)36-3/h12-22,25,28-31H,4-11H2,1-3H3,(H,32,34).
What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide has a molecular weight of 577.62 g/mol, XLogP of 1.06, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(6-chloro-5-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176832737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).