N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide

C19H19FN4O3S3 — CID 46639617

IUPACN-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H19FN4O3S3/c1-12(17(25)14-5-9-16(10-6-14)24-30(2,26)27)28-19-23-22-18(29-19)21-11-13-3-7-15(20)8-4-13/h3-10,12,24H,11H2,1-2H3,(H,21,22)
InChIKeyBZJGDRVZYUUMSY-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.02
Rot. Bonds9

About N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide

N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide (PubChem CID 46639617) has the molecular formula C19H19FN4O3S3 and a molecular weight of 466.59 g/mol. Its IUPAC name is N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
PubChem CID46639617
Molecular FormulaC19H19FN4O3S3
Molecular Weight466.59 g/mol
Exact Mass466.06
IUPAC NameN-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESCC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C19H19FN4O3S3/c1-12(17(25)14-5-9-16(10-6-14)24-30(2,26)27)28-19-23-22-18(29-19)21-11-13-3-7-15(20)8-4-13/h3-10,12,24H,11H2,1-2H3,(H,21,22)
InChIKeyBZJGDRVZYUUMSY-UHFFFAOYSA-N
XLogP4.02
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 25356426
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7855262
N-cyclopropyl-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46639725
(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 27069345
(2S)-1-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 41279333
N-[4-[[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]methyl]phenyl]propane-2-sulfonamide
CID 70939895
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(1H-indol-3-yl)propan-1-one
CID 46639790
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46826351
N-(2-acetylphenyl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 46646695
N-[4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51236859
2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 18101328

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide (CID 46639617) is N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide is CC(Sc1nnc(NCc2ccc(F)cc2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
The InChIKey is BZJGDRVZYUUMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S3/c1-12(17(25)14-5-9-16(10-6-14)24-30(2,26)27)28-19-23-22-18(29-19)21-11-13-3-7-15(20)8-4-13/h3-10,12,24H,11H2,1-2H3,(H,21,22).
What are the key properties of N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide has a molecular weight of 466.59 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 46639617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).