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

C24H34F2N6O2S — CID 155347543

IUPACN-[[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
SMILESCn1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)n1
InChIInChI=1S/C24H34F2N6O2S/c1-24(25,26)16-34-23-29-20-8-11-32(12-9-21(20)35-23)10-7-17-3-5-18(6-4-17)14-27-22(33)13-19-15-28-31(2)30-19/h14-15,17-18H,3-13,16H2,1-2H3/b27-14+
InChIKeyBTGCPQAALRMHFB-MZJWZYIUSA-N
MW508.64 g/mol
LogP3.74
Rot. Bonds9

About 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

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 (PubChem CID 155347543) has the molecular formula C24H34F2N6O2S and a molecular weight of 508.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID155347543
Molecular FormulaC24H34F2N6O2S
Molecular Weight508.64 g/mol
Exact Mass508.24
IUPAC NameN-[[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
SMILESCn1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)n1
InChIInChI=1S/C24H34F2N6O2S/c1-24(25,26)16-34-23-29-20-8-11-32(12-9-21(20)35-23)10-7-17-3-5-18(6-4-17)14-27-22(33)13-19-15-28-31(2)30-19/h14-15,17-18H,3-13,16H2,1-2H3/b27-14+
InChIKeyBTGCPQAALRMHFB-MZJWZYIUSA-N
XLogP3.74
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc(CC(=O)/N=C/C2CCC(CCN3CCc4nc(OCC(C)(F)F)sc4CC3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is BTGCPQAALRMHFB-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H34F2N6O2S/c1-24(25,26)16-34-23-29-20-8-11-32(12-9-21(20)35-23)10-7-17-3-5-18(6-4-17)14-27-22(33)13-19-15-28-31(2)30-19/h14-15,17-18H,3-13,16H2,1-2H3/b27-14+.
What are the key properties of 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?
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 has a molecular weight of 508.64 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155347543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).