N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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

C24H41Cl2N7O3S — CID 176832477

IUPACN-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3C(Cl)C(C)NN3C)CC2S1
InChIInChI=1S/C24H41Cl2N7O3S/c1-11-5-13(14-6-19(25)28-8-17(14)36-4)15(7-27-11)22(34)30-24-29-16-9-33(10-18(16)37-24)23(35)21-20(26)12(2)31-32(21)3/h11-21,24,27-29,31H,5-10H2,1-4H3,(H,30,34)
InChIKeyFQVZWBSGDFEQTE-UHFFFAOYSA-N
MW578.61 g/mol
LogP-0.08
Rot. Bonds5

About N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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

N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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 (PubChem CID 176832477) has the molecular formula C24H41Cl2N7O3S and a molecular weight of 578.61 g/mol. Its IUPAC name is N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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.

Molecular Properties

Compound NameN-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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
PubChem CID176832477
Molecular FormulaC24H41Cl2N7O3S
Molecular Weight578.61 g/mol
Exact Mass577.24
IUPAC NameN-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3C(Cl)C(C)NN3C)CC2S1
InChIInChI=1S/C24H41Cl2N7O3S/c1-11-5-13(14-6-19(25)28-8-17(14)36-4)15(7-27-11)22(34)30-24-29-16-9-33(10-18(16)37-24)23(35)21-20(26)12(2)31-32(21)3/h11-21,24,27-29,31H,5-10H2,1-4H3,(H,30,34)
InChIKeyFQVZWBSGDFEQTE-UHFFFAOYSA-N
XLogP-0.08
TPSA110.00 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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 with MolForge

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Related Compounds

4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(5-chloro-2-methylpyrazolidine-3-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832622
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-[5-(difluoromethyl)-1,3-dimethylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176834121
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
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-(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-(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-(difluoromethyl)-5-fluoro-1-methylpyrazolidine-4-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176834475
N-[5-[5-chloro-3-(difluoromethyl)-1-methylpyrazolidine-4-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 176833681
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(6-methyldiazinane-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176833530
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(4-methyl-1,3-oxazolidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176833461
4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-(spiro[2.2]pentane-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176833856

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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?
The IUPAC name of N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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 176832477) is N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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.
What is the SMILES notation for N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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?
The canonical SMILES for N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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 is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3C(Cl)C(C)NN3C)CC2S1.
What is the InChIKey of N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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?
The InChIKey is FQVZWBSGDFEQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41Cl2N7O3S/c1-11-5-13(14-6-19(25)28-8-17(14)36-4)15(7-27-11)22(34)30-24-29-16-9-33(10-18(16)37-24)23(35)21-20(26)12(2)31-32(21)3/h11-21,24,27-29,31H,5-10H2,1-4H3,(H,30,34).
What are the key properties of N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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?
N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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 has a molecular weight of 578.61 g/mol, XLogP of -0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-2,5-dimethylpyrazolidine-3-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 is sourced from PubChem (CID 176832477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).