N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

C25H33FN4O2S — CID 145452041

IUPACN-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4ccc(OCF)nc4CC3)CC2)s1
InChIInChI=1S/C25H33FN4O2S/c1-18-27-16-22(33-18)14-24(31)28-15-20-4-2-19(3-5-20)8-11-30-12-9-21-6-7-25(32-17-26)29-23(21)10-13-30/h6-7,15-16,19-20H,2-5,8-14,17H2,1H3/b28-15+
InChIKeyJPOOSDLICWYEQQ-RWPZCVJISA-N
MW472.63 g/mol
LogP4.59
Rot. Bonds8

About N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide

N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (PubChem CID 145452041) has the molecular formula C25H33FN4O2S and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
PubChem CID145452041
Molecular FormulaC25H33FN4O2S
Molecular Weight472.63 g/mol
Exact Mass472.23
IUPAC NameN-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
SMILESCc1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4ccc(OCF)nc4CC3)CC2)s1
InChIInChI=1S/C25H33FN4O2S/c1-18-27-16-22(33-18)14-24(31)28-15-20-4-2-19(3-5-20)8-11-30-12-9-21-6-7-25(32-17-26)29-23(21)10-13-30/h6-7,15-16,19-20H,2-5,8-14,17H2,1H3/b28-15+
InChIKeyJPOOSDLICWYEQQ-RWPZCVJISA-N
XLogP4.59
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide with MolForge

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Related Compounds

N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-4,4,4-trifluorobutanamide
CID 145451469
N-[4-[2-[2-(2-methoxypropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670386
(E)-N-[[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
CID 145451298
1-(2-methyl-1,3-thiazol-5-yl)-7-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]heptan-2-one
CID 149481701
2-(2-methylpyrimidin-5-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]acetamide
CID 155347507
N-[4-[2-(2-cyclopropyl-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138670739
N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(2-methyl-1,3-thiazol-5-yl)acetamide
CID 138671398
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
1-(2-methyl-1,3-thiazol-5-yl)-3-[4-[2-[2-(3,3,3-trifluoropropyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethyl]cyclohexyl]propan-2-one
CID 147701405
N-[[4-[2-[2-(2,2-difluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyltriazol-4-yl)acetamide
CID 155347543
2-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[[4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]methylidene]acetamide
CID 155347478
N-[4-[2-[2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 138671499

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The IUPAC name of N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide (CID 145452041) is N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide.
What is the SMILES notation for N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The canonical SMILES for N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is Cc1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4ccc(OCF)nc4CC3)CC2)s1.
What is the InChIKey of N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
The InChIKey is JPOOSDLICWYEQQ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H33FN4O2S/c1-18-27-16-22(33-18)14-24(31)28-15-20-4-2-19(3-5-20)8-11-30-12-9-21-6-7-25(32-17-26)29-23(21)10-13-30/h6-7,15-16,19-20H,2-5,8-14,17H2,1H3/b28-15+.
What are the key properties of N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide?
N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide has a molecular weight of 472.63 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[2-(fluoromethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]methylidene]-2-(2-methyl-1,3-thiazol-5-yl)acetamide is sourced from PubChem (CID 145452041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).