4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide

C25H40ClF2N5O4S — CID 176833209

IUPAC4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(OC(F)F)C3)CC2S1
InChIInChI=1S/C25H40ClF2N5O4S/c1-12-5-15(16-7-21(26)30-9-19(16)36-2)17(8-29-12)22(34)32-25-31-18-10-33(11-20(18)38-25)23(35)13-3-4-14(6-13)37-24(27)28/h12-21,24-25,29-31H,3-11H2,1-2H3,(H,32,34)
InChIKeyNUVZMKIZYIPZMA-UHFFFAOYSA-N
MW580.14 g/mol
LogP1.51
Rot. Bonds7

About 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-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-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (PubChem CID 176833209) has the molecular formula C25H40ClF2N5O4S and a molecular weight of 580.14 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-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-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
PubChem CID176833209
Molecular FormulaC25H40ClF2N5O4S
Molecular Weight580.14 g/mol
Exact Mass579.25
IUPAC Name4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(OC(F)F)C3)CC2S1
InChIInChI=1S/C25H40ClF2N5O4S/c1-12-5-15(16-7-21(26)30-9-19(16)36-2)17(8-29-12)22(34)32-25-31-18-10-33(11-20(18)38-25)23(35)13-3-4-14(6-13)37-24(27)28/h12-21,24-25,29-31H,3-11H2,1-2H3,(H,32,34)
InChIKeyNUVZMKIZYIPZMA-UHFFFAOYSA-N
XLogP1.51
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.14
LogP ≤ 51.51
H-Bond Donors ≤ 54
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 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-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-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide (CID 176833209) is 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-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-[3-(difluoromethoxy)cyclopentanecarbonyl]-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-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(OC(F)F)C3)CC2S1.
What is the InChIKey of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide?
The InChIKey is NUVZMKIZYIPZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClF2N5O4S/c1-12-5-15(16-7-21(26)30-9-19(16)36-2)17(8-29-12)22(34)32-25-31-18-10-33(11-20(18)38-25)23(35)13-3-4-14(6-13)37-24(27)28/h12-21,24-25,29-31H,3-11H2,1-2H3,(H,32,34).
What are the key properties of 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-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-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide has a molecular weight of 580.14 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxypiperidin-4-yl)-N-[5-[3-(difluoromethoxy)cyclopentanecarbonyl]-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 176833209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).