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

C23H39ClN6O4S — CID 176833461

IUPAC4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NC(C)CO3)CC2S1
InChIInChI=1S/C23H39ClN6O4S/c1-11-4-13(14-5-19(24)26-7-17(14)33-3)15(6-25-11)20(31)29-23-28-16-8-30(9-18(16)35-23)22(32)21-27-12(2)10-34-21/h11-19,21,23,25-28H,4-10H2,1-3H3,(H,29,31)
InChIKeySPONESWEPZFSCT-UHFFFAOYSA-N
MW531.12 g/mol
LogP-0.56
Rot. Bonds5

About 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

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 (PubChem CID 176833461) has the molecular formula C23H39ClN6O4S and a molecular weight of 531.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176833461
Molecular FormulaC23H39ClN6O4S
Molecular Weight531.12 g/mol
Exact Mass530.24
IUPAC Name4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NC(C)CO3)CC2S1
InChIInChI=1S/C23H39ClN6O4S/c1-11-4-13(14-5-19(24)26-7-17(14)33-3)15(6-25-11)20(31)29-23-28-16-8-30(9-18(16)35-23)22(32)21-27-12(2)10-34-21/h11-19,21,23,25-28H,4-10H2,1-3H3,(H,29,31)
InChIKeySPONESWEPZFSCT-UHFFFAOYSA-N
XLogP-0.56
TPSA115.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.12
LogP ≤ 5-0.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NC(C)CO3)CC2S1.
What is the InChIKey of 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?
The InChIKey is SPONESWEPZFSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39ClN6O4S/c1-11-4-13(14-5-19(24)26-7-17(14)33-3)15(6-25-11)20(31)29-23-28-16-8-30(9-18(16)35-23)22(32)21-27-12(2)10-34-21/h11-19,21,23,25-28H,4-10H2,1-3H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 531.12 g/mol, XLogP of -0.56, 5 rotatable bonds, 5 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-(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 is sourced from PubChem (CID 176833461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).