1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

C21H23ClFN5O4S3 — CID 165388884

IUPAC1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nnc(C3CCN(c4ccc(Cl)cc4F)CC3)s2)cc1
InChIInChI=1S/C21H23ClFN5O4S3/c1-27(2)35(31,32)17-6-4-16(5-7-17)34(29,30)26-21-25-24-20(33-21)14-9-11-28(12-10-14)19-8-3-15(22)13-18(19)23/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)
InChIKeyNYOOZKLCMGHRCL-UHFFFAOYSA-N
MW560.10 g/mol
LogP3.77
Rot. Bonds7

About 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide

1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (PubChem CID 165388884) has the molecular formula C21H23ClFN5O4S3 and a molecular weight of 560.10 g/mol. Its IUPAC name is 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.

Molecular Properties

Compound Name1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
PubChem CID165388884
Molecular FormulaC21H23ClFN5O4S3
Molecular Weight560.10 g/mol
Exact Mass559.06
IUPAC Name1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nnc(C3CCN(c4ccc(Cl)cc4F)CC3)s2)cc1
InChIInChI=1S/C21H23ClFN5O4S3/c1-27(2)35(31,32)17-6-4-16(5-7-17)34(29,30)26-21-25-24-20(33-21)14-9-11-28(12-10-14)19-8-3-15(22)13-18(19)23/h3-8,13-14H,9-12H2,1-2H3,(H,25,26)
InChIKeyNYOOZKLCMGHRCL-UHFFFAOYSA-N
XLogP3.77
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.10
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The IUPAC name of 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide (CID 165388884) is 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide.
What is the SMILES notation for 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The canonical SMILES for 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is CN(C)S(=O)(=O)c1ccc(S(=O)(=O)Nc2nnc(C3CCN(c4ccc(Cl)cc4F)CC3)s2)cc1.
What is the InChIKey of 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
The InChIKey is NYOOZKLCMGHRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O4S3/c1-27(2)35(31,32)17-6-4-16(5-7-17)34(29,30)26-21-25-24-20(33-21)14-9-11-28(12-10-14)19-8-3-15(22)13-18(19)23/h3-8,13-14H,9-12H2,1-2H3,(H,25,26).
What are the key properties of 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide?
1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide has a molecular weight of 560.10 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide is sourced from PubChem (CID 165388884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).