N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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

C26H42Cl2F2N6O3S — CID 176833287

IUPACN-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NC(C)C(C(F)F)CC3Cl)CC2S1
InChIInChI=1S/C26H42Cl2F2N6O3S/c1-11-4-14(15-6-21(28)32-8-19(15)39-3)16(7-31-11)24(37)35-26-34-18-9-36(10-20(18)40-26)25(38)22-17(27)5-13(23(29)30)12(2)33-22/h11-23,26,31-34H,4-10H2,1-3H3,(H,35,37)
InChIKeyJQEBQUXBDIONNR-UHFFFAOYSA-N
MW627.63 g/mol
LogP1.34
Rot. Bonds6

About N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 176833287) has the molecular formula C26H42Cl2F2N6O3S and a molecular weight of 627.63 g/mol. Its IUPAC name is N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 CID176833287
Molecular FormulaC26H42Cl2F2N6O3S
Molecular Weight627.63 g/mol
Exact Mass626.24
IUPAC NameN-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NC(C)C(C(F)F)CC3Cl)CC2S1
InChIInChI=1S/C26H42Cl2F2N6O3S/c1-11-4-14(15-6-21(28)32-8-19(15)39-3)16(7-31-11)24(37)35-26-34-18-9-36(10-20(18)40-26)25(38)22-17(27)5-13(23(29)30)12(2)33-22/h11-23,26,31-34H,4-10H2,1-3H3,(H,35,37)
InChIKeyJQEBQUXBDIONNR-UHFFFAOYSA-N
XLogP1.34
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.63
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 176833287) is N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3NC(C)C(C(F)F)CC3Cl)CC2S1.
What is the InChIKey of N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 JQEBQUXBDIONNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42Cl2F2N6O3S/c1-11-4-14(15-6-21(28)32-8-19(15)39-3)16(7-31-11)24(37)35-26-34-18-9-36(10-20(18)40-26)25(38)22-17(27)5-13(23(29)30)12(2)33-22/h11-23,26,31-34H,4-10H2,1-3H3,(H,35,37).
What are the key properties of N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 627.63 g/mol, XLogP of 1.34, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-chloro-5-(difluoromethyl)-6-methylpiperidine-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 176833287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).