4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

C23H27N5O3S2 — CID 100698955

IUPAC4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCC[C@@H](C)C4)cc3)s2)cc1
InChIInChI=1S/C23H27N5O3S2/c1-16-5-9-19(10-6-16)21(29)25-22-26-27-23(32-22)33(30,31)24-14-18-7-11-20(12-8-18)28-13-3-4-17(2)15-28/h5-12,17,24H,3-4,13-15H2,1-2H3,(H,25,26,29)/t17-/m1/s1
InChIKeyYIPMNQBXECBYQM-QGZVFWFLSA-N
MW485.64 g/mol
LogP3.81
Rot. Bonds7

About 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide

4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 100698955) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID100698955
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCC[C@@H](C)C4)cc3)s2)cc1
InChIInChI=1S/C23H27N5O3S2/c1-16-5-9-19(10-6-16)21(29)25-22-26-27-23(32-22)33(30,31)24-14-18-7-11-20(12-8-18)28-13-3-4-17(2)15-28/h5-12,17,24H,3-4,13-15H2,1-2H3,(H,25,26,29)/t17-/m1/s1
InChIKeyYIPMNQBXECBYQM-QGZVFWFLSA-N
XLogP3.81
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100715371
N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133228886
N-[5-(cyclohexylmethylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100566536
N-[5-[(4-morpholin-4-ylphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100726833
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
4-chloro-N-[5-[3-(3-methylpiperidin-1-yl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186811
2,5-dimethyl-N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 132655966
2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 125052572
methyl 4-methyl-3-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]benzoate
CID 132665048
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 53278603
4-[(4-methylphenyl)sulfamoyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56557769
N-[5-[2-(4-chlorophenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100541989

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 100698955) is 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)NCc3ccc(N4CCC[C@@H](C)C4)cc3)s2)cc1.
What is the InChIKey of 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is YIPMNQBXECBYQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-16-5-9-19(10-6-16)21(29)25-22-26-27-23(32-22)33(30,31)24-14-18-7-11-20(12-8-18)28-13-3-4-17(2)15-28/h5-12,17,24H,3-4,13-15H2,1-2H3,(H,25,26,29)/t17-/m1/s1.
What are the key properties of 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 485.64 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 100698955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).