N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide

C17H22N4O3S3 — CID 10224344

IUPACN-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)N3CCSCC3)s2)cc1
InChIInChI=1S/C17H22N4O3S3/c1-2-3-13-4-6-14(7-5-13)27(23,24)20-17-19-18-15(26-17)12-16(22)21-8-10-25-11-9-21/h4-7H,2-3,8-12H2,1H3,(H,19,20)
InChIKeyFWHDQINNIMORKK-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.41
Rot. Bonds7

About N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide

N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide (PubChem CID 10224344) has the molecular formula C17H22N4O3S3 and a molecular weight of 426.59 g/mol. Its IUPAC name is N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
PubChem CID10224344
Molecular FormulaC17H22N4O3S3
Molecular Weight426.59 g/mol
Exact Mass426.09
IUPAC NameN-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
SMILESCCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)N3CCSCC3)s2)cc1
InChIInChI=1S/C17H22N4O3S3/c1-2-3-13-4-6-14(7-5-13)27(23,24)20-17-19-18-15(26-17)12-16(22)21-8-10-25-11-9-21/h4-7H,2-3,8-12H2,1H3,(H,19,20)
InChIKeyFWHDQINNIMORKK-UHFFFAOYSA-N
XLogP2.41
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-oxo-2-piperidin-1-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide
CID 10216285
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-propylbenzenesulfonamide
CID 3414696
N-[3-(2-oxo-2-piperidin-1-ylethyl)-1,2,4-thiadiazol-5-yl]-4-propylbenzenesulfonamide
CID 22028015
N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazol-2-yl]-4-propylbenzenesulfonamide
CID 11373211
4-ethyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 25041652
N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]-4-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 11455323
2-[5-methyl-2-[(4-propylphenyl)sulfonylamino]-1,3-thiazol-4-yl]acetic acid
CID 87545585
4-[3,5-bis(trifluoromethyl)phenyl]-N-[5-(2-morpholin-4-yl-2-oxoethyl)-1,3,4-thiadiazol-2-yl]benzenesulfonamide
CID 11490119
4-cyclohexyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 35539079
[4-[(5-butyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-(2,2,2-trifluoroethyl)carbamic acid
CID 57359566
N-[4-(piperidine-1-carbonyl)phenyl]-4-propylbenzenesulfonamide
CID 22203693
sodium;4-amino-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide;hydride
CID 3083738

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
The IUPAC name of N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide (CID 10224344) is N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide.
What is the SMILES notation for N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
The canonical SMILES for N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide is CCCc1ccc(S(=O)(=O)Nc2nnc(CC(=O)N3CCSCC3)s2)cc1.
What is the InChIKey of N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
The InChIKey is FWHDQINNIMORKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S3/c1-2-3-13-4-6-14(7-5-13)27(23,24)20-17-19-18-15(26-17)12-16(22)21-8-10-25-11-9-21/h4-7H,2-3,8-12H2,1H3,(H,19,20).
What are the key properties of N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide?
N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide has a molecular weight of 426.59 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-oxo-2-thiomorpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]-4-propylbenzenesulfonamide is sourced from PubChem (CID 10224344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).