(3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

C23H20F3N5OS — CID 53198297

IUPAC(3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)c4ccc(F)c(F)c4)CC3)sc12
InChIInChI=1S/C23H20F3N5OS/c1-14-20-21(31(28-14)17-6-4-16(24)5-7-17)27-23(33-20)30-10-2-9-29(11-12-30)22(32)15-3-8-18(25)19(26)13-15/h3-8,13H,2,9-12H2,1H3
InChIKeyPMUXZPNPICLCBF-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.56
Rot. Bonds3

About (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone

(3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone (PubChem CID 53198297) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
PubChem CID53198297
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name(3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)c4ccc(F)c(F)c4)CC3)sc12
InChIInChI=1S/C23H20F3N5OS/c1-14-20-21(31(28-14)17-6-4-16(24)5-7-17)27-23(33-20)30-10-2-9-29(11-12-30)22(32)15-3-8-18(25)19(26)13-15/h3-8,13H,2,9-12H2,1H3
InChIKeyPMUXZPNPICLCBF-UHFFFAOYSA-N
XLogP4.56
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,4-difluorophenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197301
(3,4-dimethylphenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197229
1H-indol-5-yl-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198359
(2,4-dimethylphenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]methanone
CID 53197255
1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-2-phenylpropan-1-one
CID 53198277
1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 53198283
(2,4-dimethylphenyl)-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198249
(2-methoxyphenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198334
(2-chlorophenyl)-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone
CID 53198360
2-(2-chlorophenyl)-1-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]piperazin-1-yl]ethanone
CID 53197249
2,2-dimethyl-1-[4-[3-methyl-1-(4-methylphenyl)pyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]butan-1-one
CID 53198361
1-[4-(3-methyl-1-phenylpyrazolo[5,4-d][1,3]thiazol-5-yl)piperazin-1-yl]ethanone
CID 53197358

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone (CID 53198297) is (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is Cc1nn(-c2ccc(F)cc2)c2nc(N3CCCN(C(=O)c4ccc(F)c(F)c4)CC3)sc12.
What is the InChIKey of (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
The InChIKey is PMUXZPNPICLCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-14-20-21(31(28-14)17-6-4-16(24)5-7-17)27-23(33-20)30-10-2-9-29(11-12-30)22(32)15-3-8-18(25)19(26)13-15/h3-8,13H,2,9-12H2,1H3.
What are the key properties of (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone?
(3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone has a molecular weight of 471.51 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[4-[1-(4-fluorophenyl)-3-methylpyrazolo[5,4-d][1,3]thiazol-5-yl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 53198297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).