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

C25H42Cl2N6O4S — CID 176834486

IUPACN-[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
SMILESCOC1CCC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1Cl
InChIInChI=1S/C25H42Cl2N6O4S/c1-12-6-13(14-7-21(26)29-9-19(14)37-3)15(8-28-12)23(34)32-25-31-17-10-33(11-20(17)38-25)24(35)16-4-5-18(36-2)22(27)30-16/h12-22,25,28-31H,4-11H2,1-3H3,(H,32,34)
InChIKeyRGWYVYILNKKUCX-UHFFFAOYSA-N
MW593.62 g/mol
LogP0.44
Rot. Bonds6

About 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

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 (PubChem CID 176834486) has the molecular formula C25H42Cl2N6O4S and a molecular weight of 593.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176834486
Molecular FormulaC25H42Cl2N6O4S
Molecular Weight593.62 g/mol
Exact Mass592.24
IUPAC NameN-[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
SMILESCOC1CCC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1Cl
InChIInChI=1S/C25H42Cl2N6O4S/c1-12-6-13(14-7-21(26)29-9-19(14)37-3)15(8-28-12)23(34)32-25-31-17-10-33(11-20(17)38-25)24(35)16-4-5-18(36-2)22(27)30-16/h12-22,25,28-31H,4-11H2,1-3H3,(H,32,34)
InChIKeyRGWYVYILNKKUCX-UHFFFAOYSA-N
XLogP0.44
TPSA115.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 50.44
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'}

Analyze 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 with MolForge

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Related Compounds

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
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)-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)-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
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-[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
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
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(3-chloro-6-methylpiperidine-2-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176833375
4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-(3-chloro-1-methylpyrazolidine-4-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
CID 176832595
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CCC(C(=O)N2CC3NC(NC(=O)C4CNC(C)CC4C4CC(Cl)NCC4OC)SC3C2)NC1Cl.
What is the InChIKey of 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?
The InChIKey is RGWYVYILNKKUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42Cl2N6O4S/c1-12-6-13(14-7-21(26)29-9-19(14)37-3)15(8-28-12)23(34)32-25-31-17-10-33(11-20(17)38-25)24(35)16-4-5-18(36-2)22(27)30-16/h12-22,25,28-31H,4-11H2,1-3H3,(H,32,34).
What are the key properties of 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?
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 has a molecular weight of 593.62 g/mol, XLogP of 0.44, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176834486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).