2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C17H21N5O4S2 — CID 100749760

IUPAC2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1
InChIInChI=1S/C17H21N5O4S2/c1-11(2)14(23)18-16-19-20-17(27-16)28(25,26)21-13-8-4-3-7-12(13)15(24)22-9-5-6-10-22/h3-4,7-8,11,21H,5-6,9-10H2,1-2H3,(H,18,19,23)
InChIKeyWRGJHPKWRYWCBS-UHFFFAOYSA-N
MW423.52 g/mol
LogP2.17
Rot. Bonds6

About 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100749760) has the molecular formula C17H21N5O4S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100749760
Molecular FormulaC17H21N5O4S2
Molecular Weight423.52 g/mol
Exact Mass423.10
IUPAC Name2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1
InChIInChI=1S/C17H21N5O4S2/c1-11(2)14(23)18-16-19-20-17(27-16)28(25,26)21-13-8-4-3-7-12(13)15(24)22-9-5-6-10-22/h3-4,7-8,11,21H,5-6,9-10H2,1-2H3,(H,18,19,23)
InChIKeyWRGJHPKWRYWCBS-UHFFFAOYSA-N
XLogP2.17
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[5-[(2-fluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100673658
2-chloro-N-[5-[[4-(piperidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100700425
N-[5-[(2,5-dimethylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100771093
N-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17013347
2-[(4-methylphenyl)sulfonylamino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 3976213
N-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 17013356
1-(2-chlorophenyl)-N-[2-(piperidine-1-carbonyl)phenyl]methanesulfonamide
CID 992785
N-[5-[(2-methoxy-5-morpholin-4-ylsulfonylphenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100546992
4-chloro-N-[2-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 46564162
N-[2-(pyrrolidine-1-carbonyl)phenyl]naphthalene-2-sulfonamide
CID 1095030
2,4-dichloro-N-[5-[[2-(1-phenylethylcarbamoyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133184982
4-phenoxy-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 28633685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100749760) is 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(C)C(=O)Nc1nnc(S(=O)(=O)Nc2ccccc2C(=O)N2CCCC2)s1.
What is the InChIKey of 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is WRGJHPKWRYWCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S2/c1-11(2)14(23)18-16-19-20-17(27-16)28(25,26)21-13-8-4-3-7-12(13)15(24)22-9-5-6-10-22/h3-4,7-8,11,21H,5-6,9-10H2,1-2H3,(H,18,19,23).
What are the key properties of 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 423.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[[2-(pyrrolidine-1-carbonyl)phenyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100749760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).