3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide

C23H28N4O3S2 — CID 3594337

IUPAC3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)C(NS(=O)(=O)c3c(C)cc(C)cc3C)C(C)C)s2)c1
InChIInChI=1S/C23H28N4O3S2/c1-13(2)19(27-32(29,30)20-16(5)10-15(4)11-17(20)6)21(28)24-23-26-25-22(31-23)18-9-7-8-14(3)12-18/h7-13,19,27H,1-6H3,(H,24,26,28)
InChIKeySNQNQUSNWBTZHD-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.38
Rot. Bonds7

About 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide

3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide (PubChem CID 3594337) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
PubChem CID3594337
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide
SMILESCc1cccc(-c2nnc(NC(=O)C(NS(=O)(=O)c3c(C)cc(C)cc3C)C(C)C)s2)c1
InChIInChI=1S/C23H28N4O3S2/c1-13(2)19(27-32(29,30)20-16(5)10-15(4)11-17(20)6)21(28)24-23-26-25-22(31-23)18-9-7-8-14(3)12-18/h7-13,19,27H,1-6H3,(H,24,26,28)
InChIKeySNQNQUSNWBTZHD-UHFFFAOYSA-N
XLogP4.38
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 4525349
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3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-(quinolin-8-ylsulfonylamino)butanamide
CID 5200620
3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 42770101
2-[(2-methoxyacetyl)amino]-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 3681606
2-methyl-N-[1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 4117288
(2R,3R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
CID 93032531
2-[(4-tert-butylphenyl)sulfonylamino]-3-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 5084034
3-chloro-N-[3-methyl-1-[[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 5046110
(2R)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 7495405
2-acetamido-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 3926710
(2S)-2-(cyclohexylcarbamoylamino)-3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide?
The IUPAC name of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide (CID 3594337) is 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide.
What is the SMILES notation for 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide?
The canonical SMILES for 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide is Cc1cccc(-c2nnc(NC(=O)C(NS(=O)(=O)c3c(C)cc(C)cc3C)C(C)C)s2)c1.
What is the InChIKey of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide?
The InChIKey is SNQNQUSNWBTZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-13(2)19(27-32(29,30)20-16(5)10-15(4)11-17(20)6)21(28)24-23-26-25-22(31-23)18-9-7-8-14(3)12-18/h7-13,19,27H,1-6H3,(H,24,26,28).
What are the key properties of 3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide?
3-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide has a molecular weight of 472.64 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(2,4,6-trimethylphenyl)sulfonylamino]butanamide is sourced from PubChem (CID 3594337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).