N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

C27H26F2N6O3S — CID 56941461

About N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide

N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 56941461) has the molecular formula C27H26F2N6O3S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 56941461
• Molecular Formula: C27H26F2N6O3S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.18
• IUPAC Name: N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: Nc1ccc(N2CCC3(CC2)OCCO3)c(NC(=O)c2csc(-c3cnn(Cc4cc(F)cc(F)c4)c3)n2)c1
• InChI: InChI=1S/C27H26F2N6O3S/c28-19-9-17(10-20(29)11-19)14-35-15-18(13-31-35)26-33-23(16-39-26)25(36)32-22-12-21(30)1-2-24(22)34-5-3-27(4-6-34)37-7-8-38-27/h1-2,9-13,15-16H,3-8,14,30H2,(H,32,36)
• InChIKey: QOOKZJCZJVRSGZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide (CID 56941461) is N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is Nc1ccc(N2CCC3(CC2)OCCO3)c(NC(=O)c2csc(-c3cnn(Cc4cc(F)cc(F)c4)c3)n2)c1.

What is the InChIKey of N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is QOOKZJCZJVRSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O3S/c28-19-9-17(10-20(29)11-19)14-35-15-18(13-31-35)26-33-23(16-39-26)25(36)32-22-12-21(30)1-2-24(22)34-5-3-27(4-6-34)37-7-8-38-27/h1-2,9-13,15-16H,3-8,14,30H2,(H,32,36).

What are the key properties of N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide?

N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-amino-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 56941461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).