2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C20H22N4O3S2 — CID 100626439

IUPAC2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c2ccccc2)c1
InChIInChI=1S/C20H22N4O3S2/c1-13(2)18(25)21-19-22-23-20(28-19)29(26,27)24-17(15-9-5-4-6-10-15)16-11-7-8-14(3)12-16/h4-13,17,24H,1-3H3,(H,21,22,25)/t17-/m0/s1
InChIKeyDLSAJUFHTYUFFS-KRWDZBQOSA-N
MW430.56 g/mol
LogP3.51
Rot. Bonds7

About 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100626439) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100626439
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCc1cccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c2ccccc2)c1
InChIInChI=1S/C20H22N4O3S2/c1-13(2)18(25)21-19-22-23-20(28-19)29(26,27)24-17(15-9-5-4-6-10-15)16-11-7-8-14(3)12-16/h4-13,17,24H,1-3H3,(H,21,22,25)/t17-/m0/s1
InChIKeyDLSAJUFHTYUFFS-KRWDZBQOSA-N
XLogP3.51
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[5-[[(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133160026
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
N-[5-(benzhydrylsulfamoyl)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100509862
2-methyl-N-[5-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186721
N-[5-[[(2,4-dimethylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 133219186
2-methyl-N-[5-[1-(4-methylphenyl)propylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133163056
N-[5-[(2,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100771093
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 133199425
N-[5-(butan-2-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 133162121
N-[5-[(2-fluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100673658
2-chloro-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100766365

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100626439) is 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is Cc1cccc([C@@H](NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)c2ccccc2)c1.
What is the InChIKey of 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is DLSAJUFHTYUFFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-13(2)18(25)21-19-22-23-20(28-19)29(26,27)24-17(15-9-5-4-6-10-15)16-11-7-8-14(3)12-16/h4-13,17,24H,1-3H3,(H,21,22,25)/t17-/m0/s1.
What are the key properties of 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 430.56 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[[(S)-(3-methylphenyl)-phenylmethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100626439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).