N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide

C24H32F2N4O3S — CID 155347353

IUPACN-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide
SMILESCc1cnc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1
InChIInChI=1S/C24H32F2N4O3S/c1-16-13-28-23(33-16)12-22(31)27-14-18-4-2-17(3-5-18)6-9-30-10-7-19-20(8-11-30)34-24(29-19)32-15-21(25)26/h13-14,17-18,21H,2-12,15H2,1H3/b27-14+
InChIKeyLGABBMDFYIDZMH-MZJWZYIUSA-N
MW494.61 g/mol
LogP4.52
Rot. Bonds9

About N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide

N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide (PubChem CID 155347353) has the molecular formula C24H32F2N4O3S and a molecular weight of 494.61 g/mol. Its IUPAC name is N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide
PubChem CID155347353
Molecular FormulaC24H32F2N4O3S
Molecular Weight494.61 g/mol
Exact Mass494.22
IUPAC NameN-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide
SMILESCc1cnc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1
InChIInChI=1S/C24H32F2N4O3S/c1-16-13-28-23(33-16)12-22(31)27-14-18-4-2-17(3-5-18)6-9-30-10-7-19-20(8-11-30)34-24(29-19)32-15-21(25)26/h13-14,17-18,21H,2-12,15H2,1H3/b27-14+
InChIKeyLGABBMDFYIDZMH-MZJWZYIUSA-N
XLogP4.52
TPSA80.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide?
The IUPAC name of N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide (CID 155347353) is N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide.
What is the SMILES notation for N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide?
The canonical SMILES for N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide is Cc1cnc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCC(F)F)sc4CC3)CC2)o1.
What is the InChIKey of N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide?
The InChIKey is LGABBMDFYIDZMH-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H32F2N4O3S/c1-16-13-28-23(33-16)12-22(31)27-14-18-4-2-17(3-5-18)6-9-30-10-7-19-20(8-11-30)34-24(29-19)32-15-21(25)26/h13-14,17-18,21H,2-12,15H2,1H3/b27-14+.
What are the key properties of N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide?
N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide has a molecular weight of 494.61 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(5-methyl-1,3-oxazol-2-yl)acetamide is sourced from PubChem (CID 155347353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).