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

C24H38ClN5O3S — CID 176833856

IUPAC4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CC34CC4)CC2S1
InChIInChI=1S/C24H38ClN5O3S/c1-12-5-13(14-6-20(25)27-9-18(14)33-2)15(8-26-12)21(31)29-23-28-17-10-30(11-19(17)34-23)22(32)16-7-24(16)3-4-24/h12-20,23,26-28H,3-11H2,1-2H3,(H,29,31)
InChIKeyUBMYCMZWVKGDKB-UHFFFAOYSA-N
MW512.12 g/mol
LogP0.91
Rot. Bonds5

About 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

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 (PubChem CID 176833856) has the molecular formula C24H38ClN5O3S and a molecular weight of 512.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176833856
Molecular FormulaC24H38ClN5O3S
Molecular Weight512.12 g/mol
Exact Mass511.24
IUPAC Name4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CC34CC4)CC2S1
InChIInChI=1S/C24H38ClN5O3S/c1-12-5-13(14-6-20(25)27-9-18(14)33-2)15(8-26-12)21(31)29-23-28-17-10-30(11-19(17)34-23)22(32)16-7-24(16)3-4-24/h12-20,23,26-28H,3-11H2,1-2H3,(H,29,31)
InChIKeyUBMYCMZWVKGDKB-UHFFFAOYSA-N
XLogP0.91
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.12
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(spiro[2.2]pentane-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CC34CC4)CC2S1.
What is the InChIKey of 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?
The InChIKey is UBMYCMZWVKGDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClN5O3S/c1-12-5-13(14-6-20(25)27-9-18(14)33-2)15(8-26-12)21(31)29-23-28-17-10-30(11-19(17)34-23)22(32)16-7-24(16)3-4-24/h12-20,23,26-28H,3-11H2,1-2H3,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 512.12 g/mol, XLogP of 0.91, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176833856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).