3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide

C23H23N5O3S2 — CID 5200620

IUPAC3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide
SMILESCc1cccc(-c2nnc(NC(=O)C(NS(=O)(=O)c3cccc4cccnc34)C(C)C)s2)c1
InChIInChI=1S/C23H23N5O3S2/c1-14(2)19(28-33(30,31)18-11-5-8-16-10-6-12-24-20(16)18)21(29)25-23-27-26-22(32-23)17-9-4-7-15(3)13-17/h4-14,19,28H,1-3H3,(H,25,27,29)
InChIKeyFMXSIBFHSCTQCF-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.00
Rot. Bonds7

About 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide

3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide (PubChem CID 5200620) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide
PubChem CID5200620
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Name3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide
SMILESCc1cccc(-c2nnc(NC(=O)C(NS(=O)(=O)c3cccc4cccnc34)C(C)C)s2)c1
InChIInChI=1S/C23H23N5O3S2/c1-14(2)19(28-33(30,31)18-11-5-8-16-10-6-12-24-20(16)18)21(29)25-23-27-26-22(32-23)17-9-4-7-15(3)13-17/h4-14,19,28H,1-3H3,(H,25,27,29)
InChIKeyFMXSIBFHSCTQCF-UHFFFAOYSA-N
XLogP4.00
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)pentanamide
CID 93100762
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
CID 3594337
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(2-methylpropanoylamino)butanamide
CID 7493546
3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-2-(quinolin-8-ylsulfonylamino)propanamide
CID 42662381
N-[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 42758232
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708584
(2R)-N-(4-bromo-3-methylphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
CID 92708592
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770101
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
N-(2-ethoxyphenyl)-3-methyl-2-(quinolin-8-ylsulfonylamino)butanamide
CID 20950551

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide?
The IUPAC name of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide (CID 5200620) is 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide.
What is the SMILES notation for 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide?
The canonical SMILES for 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide is Cc1cccc(-c2nnc(NC(=O)C(NS(=O)(=O)c3cccc4cccnc34)C(C)C)s2)c1.
What is the InChIKey of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide?
The InChIKey is FMXSIBFHSCTQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-14(2)19(28-33(30,31)18-11-5-8-16-10-6-12-24-20(16)18)21(29)25-23-27-26-22(32-23)17-9-4-7-15(3)13-17/h4-14,19,28H,1-3H3,(H,25,27,29).
What are the key properties of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide?
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide has a molecular weight of 481.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide is sourced from PubChem (CID 5200620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).