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

C24H39ClF3N7O3S — CID 176834433

IUPAC4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCNC(C(F)(F)F)N3)CC2S1
InChIInChI=1S/C24H39ClF3N7O3S/c1-11-5-12(13-6-19(25)31-8-17(13)38-2)14(7-30-11)20(36)34-23-33-16-9-35(10-18(16)39-23)21(37)15-3-4-29-22(32-15)24(26,27)28/h11-19,22-23,29-33H,3-10H2,1-2H3,(H,34,36)
InChIKeyFZMYNTORLKXHLY-UHFFFAOYSA-N
MW598.14 g/mol
LogP-0.05
Rot. Bonds5

About 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

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 (PubChem CID 176834433) has the molecular formula C24H39ClF3N7O3S and a molecular weight of 598.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176834433
Molecular FormulaC24H39ClF3N7O3S
Molecular Weight598.14 g/mol
Exact Mass597.25
IUPAC Name4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCNC(C(F)(F)F)N3)CC2S1
InChIInChI=1S/C24H39ClF3N7O3S/c1-11-5-12(13-6-19(25)31-8-17(13)38-2)14(7-30-11)20(36)34-23-33-16-9-35(10-18(16)39-23)21(37)15-3-4-29-22(32-15)24(26,27)28/h11-19,22-23,29-33H,3-10H2,1-2H3,(H,34,36)
InChIKeyFZMYNTORLKXHLY-UHFFFAOYSA-N
XLogP-0.05
TPSA118.79 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
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 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 with MolForge

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Related Compounds

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-[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
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)-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)-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
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-(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-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)-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-[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)-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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCNC(C(F)(F)F)N3)CC2S1.
What is the InChIKey of 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?
The InChIKey is FZMYNTORLKXHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39ClF3N7O3S/c1-11-5-12(13-6-19(25)31-8-17(13)38-2)14(7-30-11)20(36)34-23-33-16-9-35(10-18(16)39-23)21(37)15-3-4-29-22(32-15)24(26,27)28/h11-19,22-23,29-33H,3-10H2,1-2H3,(H,34,36).
What are the key properties of 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?
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 has a molecular weight of 598.14 g/mol, XLogP of -0.05, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176834433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).