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

C18H18N4O3S3 — CID 25356426

IUPACN-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESC[C@@H](Sc1nnc(Nc2ccccc2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C18H18N4O3S3/c1-12(16(23)13-8-10-15(11-9-13)22-28(2,24)25)26-18-21-20-17(27-18)19-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyYDIDUGQUXMGJHF-GFCCVEGCSA-N
MW434.57 g/mol
LogP4.02
Rot. Bonds8

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

N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (PubChem CID 25356426) has the molecular formula C18H18N4O3S3 and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
PubChem CID25356426
Molecular FormulaC18H18N4O3S3
Molecular Weight434.57 g/mol
Exact Mass434.05
IUPAC NameN-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESC[C@@H](Sc1nnc(Nc2ccccc2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C18H18N4O3S3/c1-12(16(23)13-8-10-15(11-9-13)22-28(2,24)25)26-18-21-20-17(27-18)19-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyYDIDUGQUXMGJHF-GFCCVEGCSA-N
XLogP4.02
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
N-[4-[2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 46639617
(2S)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-difluorophenyl)propan-1-one
CID 7999860
(2R)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754380
(2S)-1-(4-chlorophenyl)-2-[[5-(4-propan-2-ylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7754379
methyl 2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 42971507
(2R)-1-(4-fluorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9221361
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-dimethylpropanamide
CID 51209365
(2S)-1-(4-chlorophenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863575
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7863696
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide (CID 25356426) is N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is C[C@@H](Sc1nnc(Nc2ccccc2)s1)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
The InChIKey is YDIDUGQUXMGJHF-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N4O3S3/c1-12(16(23)13-8-10-15(11-9-13)22-28(2,24)25)26-18-21-20-17(27-18)19-14-6-4-3-5-7-14/h3-12,22H,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide?
N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide has a molecular weight of 434.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 25356426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).