N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide

C21H22N4O2S2 — CID 18270840

IUPACN-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-14(2)12-19(27)22-17-10-8-15(9-11-17)18(26)13-28-21-25-24-20(29-21)23-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyXKNHYSMLQCKIDZ-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.24
Rot. Bonds9

About N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide

N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide (PubChem CID 18270840) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
PubChem CID18270840
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC NameN-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(Nc3ccccc3)s2)cc1
InChIInChI=1S/C21H22N4O2S2/c1-14(2)12-19(27)22-17-10-8-15(9-11-17)18(26)13-28-21-25-24-20(29-21)23-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,27)(H,23,24)
InChIKeyXKNHYSMLQCKIDZ-UHFFFAOYSA-N
XLogP5.24
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[5-(2-anilino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 3381995
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 2487356
N-[4-[2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]phenyl]acetamide
CID 8873910
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2646531
1-[4-[(2R)-butan-2-yl]phenyl]-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863538
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 7863263
N-[4-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide
CID 7988904
1-[4-[(2S)-butan-2-yl]phenyl]-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7863053
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2107113
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3424280
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 7999992

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide (CID 18270840) is N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)CSc2nnc(Nc3ccccc3)s2)cc1.
What is the InChIKey of N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
The InChIKey is XKNHYSMLQCKIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-14(2)12-19(27)22-17-10-8-15(9-11-17)18(26)13-28-21-25-24-20(29-21)23-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,27)(H,23,24).
What are the key properties of N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide?
N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide has a molecular weight of 426.57 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 18270840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).