5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C11H12N4O3S2 — CID 80617105

IUPAC5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2nnc(N)s2)cc1
InChIInChI=1S/C11H12N4O3S2/c1-20(17,18)8-4-2-7(3-5-8)6-13-9(16)10-14-15-11(12)19-10/h2-5H,6H2,1H3,(H2,12,15)(H,13,16)
InChIKeyRMPRGFXABJZDSK-UHFFFAOYSA-N
MW312.38 g/mol
LogP0.45
Rot. Bonds4

About 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617105) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617105
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)c2nnc(N)s2)cc1
InChIInChI=1S/C11H12N4O3S2/c1-20(17,18)8-4-2-7(3-5-8)6-13-9(16)10-14-15-11(12)19-10/h2-5H,6H2,1H3,(H2,12,15)(H,13,16)
InChIKeyRMPRGFXABJZDSK-UHFFFAOYSA-N
XLogP0.45
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-aminophenyl)methyl]-4-methylsulfonylbenzamide
CID 60892970
3-amino-3-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 64679667
5-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 82875126
5-amino-N-(thiophen-2-ylmethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615369
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
5-amino-N-(2-amino-2-oxoethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80615780
N-[(4-methylsulfonylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 141094510
4-bromo-N-[(4-methylsulfonylphenyl)methyl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56567227
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
2-[(dimethylcarbamoylamino)methyl]-N-[(4-methylsulfonylphenyl)methyl]pyridine-4-carboxamide
CID 112522300
N-[(4-methylsulfonylphenyl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 60511742

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 80617105) is 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CS(=O)(=O)c1ccc(CNC(=O)c2nnc(N)s2)cc1.
What is the InChIKey of 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RMPRGFXABJZDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-20(17,18)8-4-2-7(3-5-8)6-13-9(16)10-14-15-11(12)19-10/h2-5H,6H2,1H3,(H2,12,15)(H,13,16).
What are the key properties of 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 312.38 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(4-methylsulfonylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).