N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

C14H16N4O4S3 — CID 16825040

IUPACN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C14H16N4O4S3/c1-23-14-17-16-13(24-14)15-12(19)10-2-4-11(5-3-10)25(20,21)18-6-8-22-9-7-18/h2-5H,6-9H2,1H3,(H,15,16,19)
InChIKeyYMNKXLVORRKBPG-UHFFFAOYSA-N
MW400.51 g/mol
LogP1.53
Rot. Bonds5

About N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide

N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (PubChem CID 16825040) has the molecular formula C14H16N4O4S3 and a molecular weight of 400.51 g/mol. Its IUPAC name is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
PubChem CID16825040
Molecular FormulaC14H16N4O4S3
Molecular Weight400.51 g/mol
Exact Mass400.03
IUPAC NameN-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
SMILESCSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C14H16N4O4S3/c1-23-14-17-16-13(24-14)15-12(19)10-2-4-11(5-3-10)25(20,21)18-6-8-22-9-7-18/h2-5H,6-9H2,1H3,(H,15,16,19)
InChIKeyYMNKXLVORRKBPG-UHFFFAOYSA-N
XLogP1.53
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methyl-1,3,4-thiadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 1547913
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 2125285
4-piperidin-1-ylsulfonyl-N-(2H-tetrazol-5-yl)benzamide
CID 2360119
N-[5-(2,6-dimethylmorpholin-4-yl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3655447
4-(dimethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745411
Ethyl [(5-{[3-(1-pyrrolidinylsulfonyl)benzoyl]amino}-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2064372
Ethyl [(5-{[3-(1-azepanylsulfonyl)benzoyl]amino}-1,3,4-thiadiazol-2-yl)thio]acetate
CID 2975858
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 4459696
4-morpholin-4-ylsulfonyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 4588141
4-[bis(2-methoxyethyl)sulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5070084
4-(N,N-dimethylsulfamoyl)-N-(5-(methylthio)-1,3,4-thiadiazol-2-yl)benzamide
CID 7095490
3-methyl-N-{5-[(4-methylpiperidin-1-yl)sulfonyl]-1,3,4-thiadiazol-2-yl}benzamide
CID 16017559

Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide (CID 16825040) is N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is CSc1nnc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)s1.
What is the InChIKey of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
The InChIKey is YMNKXLVORRKBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S3/c1-23-14-17-16-13(24-14)15-12(19)10-2-4-11(5-3-10)25(20,21)18-6-8-22-9-7-18/h2-5H,6-9H2,1H3,(H,15,16,19).
What are the key properties of N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide?
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide has a molecular weight of 400.51 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 16825040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).