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

C24H42ClN7O4S — CID 176832465

IUPAC4-(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
SMILESCOC1CNC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1
InChIInChI=1S/C24H42ClN7O4S/c1-12-4-14(15-5-20(25)27-9-18(15)36-3)16(8-26-12)22(33)31-24-30-17-10-32(11-19(17)37-24)23(34)21-28-6-13(35-2)7-29-21/h12-21,24,26-30H,4-11H2,1-3H3,(H,31,33)
InChIKeyAFQBXQKXZUMVOD-UHFFFAOYSA-N
MW560.17 g/mol
LogP-1.36
Rot. Bonds6

About 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

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 (PubChem CID 176832465) has the molecular formula C24H42ClN7O4S and a molecular weight of 560.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID176832465
Molecular FormulaC24H42ClN7O4S
Molecular Weight560.17 g/mol
Exact Mass559.27
IUPAC Name4-(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
SMILESCOC1CNC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1
InChIInChI=1S/C24H42ClN7O4S/c1-12-4-14(15-5-20(25)27-9-18(15)36-3)16(8-26-12)22(33)31-24-30-17-10-32(11-19(17)37-24)23(34)21-28-6-13(35-2)7-29-21/h12-21,24,26-30H,4-11H2,1-3H3,(H,31,33)
InChIKeyAFQBXQKXZUMVOD-UHFFFAOYSA-N
XLogP-1.36
TPSA128.02 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.17
LogP ≤ 5-1.36
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CNC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1.
What is the InChIKey of 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?
The InChIKey is AFQBXQKXZUMVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42ClN7O4S/c1-12-4-14(15-5-20(25)27-9-18(15)36-3)16(8-26-12)22(33)31-24-30-17-10-32(11-19(17)37-24)23(34)21-28-6-13(35-2)7-29-21/h12-21,24,26-30H,4-11H2,1-3H3,(H,31,33).
What are the key properties of 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?
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 has a molecular weight of 560.17 g/mol, XLogP of -1.36, 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-(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 is sourced from PubChem (CID 176832465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).