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

C24H42ClN7O3S — CID 176833530

IUPAC4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CNNC(C)C3)CC2S1
InChIInChI=1S/C24H42ClN7O3S/c1-12-5-15(16-6-21(25)27-9-19(16)35-3)17(8-26-12)22(33)30-24-29-18-10-32(11-20(18)36-24)23(34)14-4-13(2)31-28-7-14/h12-21,24,26-29,31H,4-11H2,1-3H3,(H,30,33)
InChIKeyYYSYFTWISUAKLV-UHFFFAOYSA-N
MW544.17 g/mol
LogP-0.39
Rot. Bonds5

About 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

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 (PubChem CID 176833530) has the molecular formula C24H42ClN7O3S and a molecular weight of 544.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176833530
Molecular FormulaC24H42ClN7O3S
Molecular Weight544.17 g/mol
Exact Mass543.28
IUPAC Name4-(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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CNNC(C)C3)CC2S1
InChIInChI=1S/C24H42ClN7O3S/c1-12-5-15(16-6-21(25)27-9-19(16)35-3)17(8-26-12)22(33)30-24-29-18-10-32(11-20(18)36-24)23(34)14-4-13(2)31-28-7-14/h12-21,24,26-29,31H,4-11H2,1-3H3,(H,30,33)
InChIKeyYYSYFTWISUAKLV-UHFFFAOYSA-N
XLogP-0.39
TPSA118.79 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.17
LogP ≤ 5-0.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CNNC(C)C3)CC2S1.
What is the InChIKey of 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?
The InChIKey is YYSYFTWISUAKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42ClN7O3S/c1-12-5-15(16-6-21(25)27-9-19(16)35-3)17(8-26-12)22(33)30-24-29-18-10-32(11-20(18)36-24)23(34)14-4-13(2)31-28-7-14/h12-21,24,26-29,31H,4-11H2,1-3H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 544.17 g/mol, XLogP of -0.39, 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-(6-methyldiazinane-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 176833530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).