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

C25H41ClF3N7O4S — CID 176834376

IUPAC4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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)C3NCC(C(F)(F)F)NC3OC)CC2S1
InChIInChI=1S/C25H41ClF3N7O4S/c1-11-4-12(13-5-19(26)31-7-16(13)39-2)14(6-30-11)21(37)35-24-33-15-9-36(10-17(15)41-24)23(38)20-22(40-3)34-18(8-32-20)25(27,28)29/h11-20,22,24,30-34H,4-10H2,1-3H3,(H,35,37)
InChIKeyCBSNMKJUWWRGIA-UHFFFAOYSA-N
MW628.16 g/mol
LogP-0.43
Rot. Bonds6

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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-[3-methoxy-5-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176834376) has the molecular formula C25H41ClF3N7O4S and a molecular weight of 628.16 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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-[3-methoxy-5-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
PubChem CID176834376
Molecular FormulaC25H41ClF3N7O4S
Molecular Weight628.16 g/mol
Exact Mass627.26
IUPAC Name4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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)C3NCC(C(F)(F)F)NC3OC)CC2S1
InChIInChI=1S/C25H41ClF3N7O4S/c1-11-4-12(13-5-19(26)31-7-16(13)39-2)14(6-30-11)21(37)35-24-33-15-9-36(10-17(15)41-24)23(38)20-22(40-3)34-18(8-32-20)25(27,28)29/h11-20,22,24,30-34H,4-10H2,1-3H3,(H,35,37)
InChIKeyCBSNMKJUWWRGIA-UHFFFAOYSA-N
XLogP-0.43
TPSA128.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-[3-methoxy-5-(trifluoromethyl)piperazine-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

4-(2-chloro-5-methoxypiperidin-4-yl)-6-methyl-N-[5-[3-methyl-6-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide
CID 176832744
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)-N-[5-[3-chloro-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 176833218
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-[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)-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)-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)-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
N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 176833287
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)-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-(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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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-[3-methoxy-5-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176834376) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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-[3-methoxy-5-(trifluoromethyl)piperazine-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-[3-methoxy-5-(trifluoromethyl)piperazine-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)C3NCC(C(F)(F)F)NC3OC)CC2S1.
What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-2-carbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The InChIKey is CBSNMKJUWWRGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClF3N7O4S/c1-11-4-12(13-5-19(26)31-7-16(13)39-2)14(6-30-11)21(37)35-24-33-15-9-36(10-17(15)41-24)23(38)20-22(40-3)34-18(8-32-20)25(27,28)29/h11-20,22,24,30-34H,4-10H2,1-3H3,(H,35,37).
What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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-[3-methoxy-5-(trifluoromethyl)piperazine-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 628.16 g/mol, XLogP of -0.43, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-methoxy-5-(trifluoromethyl)piperazine-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 176834376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).