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

C25H40Cl2F2N6O3S — CID 176832570

IUPACN-[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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(Cl)C(C(F)F)N3)CC2S1
InChIInChI=1S/C25H40Cl2F2N6O3S/c1-11-5-12(13-6-20(27)31-8-18(13)38-2)14(7-30-11)23(36)34-25-33-17-9-35(10-19(17)39-25)24(37)16-4-3-15(26)21(32-16)22(28)29/h11-22,25,30-33H,3-10H2,1-2H3,(H,34,36)
InChIKeyBVXFVKLRXFCICN-UHFFFAOYSA-N
MW613.60 g/mol
LogP1.10
Rot. Bonds6

About 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

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 (PubChem CID 176832570) has the molecular formula C25H40Cl2F2N6O3S and a molecular weight of 613.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID176832570
Molecular FormulaC25H40Cl2F2N6O3S
Molecular Weight613.60 g/mol
Exact Mass612.22
IUPAC NameN-[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
SMILESCOC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(Cl)C(C(F)F)N3)CC2S1
InChIInChI=1S/C25H40Cl2F2N6O3S/c1-11-5-12(13-6-20(27)31-8-18(13)38-2)14(7-30-11)23(36)34-25-33-17-9-35(10-19(17)39-25)24(37)16-4-3-15(26)21(32-16)22(28)29/h11-22,25,30-33H,3-10H2,1-2H3,(H,34,36)
InChIKeyBVXFVKLRXFCICN-UHFFFAOYSA-N
XLogP1.10
TPSA106.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.60
LogP ≤ 51.10
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CNC(Cl)CC1C1CC(C)NCC1C(=O)NC1NC2CN(C(=O)C3CCC(Cl)C(C(F)F)N3)CC2S1.
What is the InChIKey of 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?
The InChIKey is BVXFVKLRXFCICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40Cl2F2N6O3S/c1-11-5-12(13-6-20(27)31-8-18(13)38-2)14(7-30-11)23(36)34-25-33-17-9-35(10-19(17)39-25)24(37)16-4-3-15(26)21(32-16)22(28)29/h11-22,25,30-33H,3-10H2,1-2H3,(H,34,36).
What are the key properties of 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?
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 has a molecular weight of 613.60 g/mol, XLogP of 1.10, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176832570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).