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

C23H31F4N5O2S2 — CID 147569555

IUPACN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1
InChIInChI=1S/C23H31F4N5O2S2/c1-15-30-31-20(35-15)14-19(33)28-16-2-6-22(24,7-3-16)8-12-32-10-4-17-18(5-11-32)36-21(29-17)34-13-9-23(25,26)27/h16H,2-14H2,1H3,(H,28,33)
InChIKeyFUFXFMAPOLKTBS-UHFFFAOYSA-N
MW549.66 g/mol
LogP4.43
Rot. Bonds9

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

N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 147569555) has the molecular formula C23H31F4N5O2S2 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID147569555
Molecular FormulaC23H31F4N5O2S2
Molecular Weight549.66 g/mol
Exact Mass549.19
IUPAC NameN-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1
InChIInChI=1S/C23H31F4N5O2S2/c1-15-30-31-20(35-15)14-19(33)28-16-2-6-22(24,7-3-16)8-12-32-10-4-17-18(5-11-32)36-21(29-17)34-13-9-23(25,26)27/h16H,2-14H2,1H3,(H,28,33)
InChIKeyFUFXFMAPOLKTBS-UHFFFAOYSA-N
XLogP4.43
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide (CID 147569555) is N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is Cc1nnc(CC(=O)NC2CCC(F)(CCN3CCc4nc(OCCC(F)(F)F)sc4CC3)CC2)s1.
What is the InChIKey of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is FUFXFMAPOLKTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F4N5O2S2/c1-15-30-31-20(35-15)14-19(33)28-16-2-6-22(24,7-3-16)8-12-32-10-4-17-18(5-11-32)36-21(29-17)34-13-9-23(25,26)27/h16H,2-14H2,1H3,(H,28,33).
What are the key properties of N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide?
N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 549.66 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-4-[2-[2-(3,3,3-trifluoropropoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 147569555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).