N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

C26H24F2N6O2S — CID 71586414

IUPACN-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccc(F)cc1)CC2
InChIInChI=1S/C26H24F2N6O2S/c1-15-13-18(5-8-20(15)28)24-31-25(17-3-6-19(27)7-4-17)34(32-24)14-23(36)33-11-9-21-22(10-12-33)37-26(30-21)29-16(2)35/h3-8,13H,9-12,14H2,1-2H3,(H,29,30,35)
InChIKeyJBAVTETZWMDQHV-UHFFFAOYSA-N
MW522.58 g/mol
LogP4.24
Rot. Bonds5

About N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide

N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (PubChem CID 71586414) has the molecular formula C26H24F2N6O2S and a molecular weight of 522.58 g/mol. Its IUPAC name is N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
PubChem CID71586414
Molecular FormulaC26H24F2N6O2S
Molecular Weight522.58 g/mol
Exact Mass522.16
IUPAC NameN-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccc(F)cc1)CC2
InChIInChI=1S/C26H24F2N6O2S/c1-15-13-18(5-8-20(15)28)24-31-25(17-3-6-19(27)7-4-17)34(32-24)14-23(36)33-11-9-21-22(10-12-33)37-26(30-21)29-16(2)35/h3-8,13H,9-12,14H2,1-2H3,(H,29,30,35)
InChIKeyJBAVTETZWMDQHV-UHFFFAOYSA-N
XLogP4.24
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide with MolForge

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Related Compounds

1-(2-Amino-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl)-2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]ethanone
CID 71656663
N-[6-[2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide
CID 71657122
2-(4-(4-Fluoro-3-methyl-phenyl)-2-phenyl-imidazol-1-yl)-1-(2-methyl-4,5,7,8-tetrahydro-thiazolo[4,5-d]azepin-6-yl)-ethanone
CID 71657229
N1-(2,5-difluorophenyl)-N2-(2-(2-(2-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)oxalamide
CID 16028772
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-{[5-(2-fluorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6495825
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-{[5-(2-fluorophenyl)-4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanamide
CID 6500272
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-{[4-ethyl-5-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanamide
CID 6500548
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-{[5-(2-fluorophenyl)-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl]sulfanyl}propanamide
CID 16484009
N1-(2-fluorophenyl)-N2-(2-(2-(4-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)oxalamide
CID 16820022
N1-(2,4-difluorophenyl)-N2-(2-(2-(p-tolyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)oxalamide
CID 18564699
N1-(3,5-dimethylphenyl)-N2-(2-(2-(4-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)oxalamide
CID 18564727
N1-(3-fluoro-4-methylphenyl)-N2-(2-(2-(4-fluorophenyl)thiazolo[3,2-b][1,2,4]triazol-6-yl)ethyl)oxalamide
CID 18564745

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The IUPAC name of N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide (CID 71586414) is N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide.
What is the SMILES notation for N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The canonical SMILES for N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is CC(=O)Nc1nc2c(s1)CCN(C(=O)Cn1nc(-c3ccc(F)c(C)c3)nc1-c1ccc(F)cc1)CC2.
What is the InChIKey of N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
The InChIKey is JBAVTETZWMDQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N6O2S/c1-15-13-18(5-8-20(15)28)24-31-25(17-3-6-19(27)7-4-17)34(32-24)14-23(36)33-11-9-21-22(10-12-33)37-26(30-21)29-16(2)35/h3-8,13H,9-12,14H2,1-2H3,(H,29,30,35).
What are the key properties of N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide?
N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide has a molecular weight of 522.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]acetamide is sourced from PubChem (CID 71586414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).