N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

C18H18N4O4S2 — CID 53100281

IUPACN-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-12-3-9-15(10-4-12)28(24,25)19-11-16-21-22-18(27-16)17(23)20-13-5-7-14(26-2)8-6-13/h3-10,19H,11H2,1-2H3,(H,20,23)
InChIKeyMHYLGKSRBUQAKP-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.59
Rot. Bonds7

About N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100281) has the molecular formula C18H18N4O4S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100281
Molecular FormulaC18H18N4O4S2
Molecular Weight418.50 g/mol
Exact Mass418.08
IUPAC NameN-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C18H18N4O4S2/c1-12-3-9-15(10-4-12)28(24,25)19-11-16-21-22-18(27-16)17(23)20-13-5-7-14(26-2)8-6-13/h3-10,19H,11H2,1-2H3,(H,20,23)
InChIKeyMHYLGKSRBUQAKP-UHFFFAOYSA-N
XLogP2.59
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(3-chlorophenyl)sulfonylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100304
N-(4-methoxyphenyl)-5-[(quinolin-8-ylsulfonylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 20970989
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821
4-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]benzenesulfonamide
CID 110870208
N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 92659524
N-(3-chlorophenyl)-5-[[(3,4-dimethoxyphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100271
N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
5-[[(2-acetamido-5-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100254
5-[[(5-fluoro-2-methylphenyl)sulfonylamino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100253
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082
N-[5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazol-2-yl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 3983907

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 53100281) is N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CNS(=O)(=O)c3ccc(C)cc3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MHYLGKSRBUQAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S2/c1-12-3-9-15(10-4-12)28(24,25)19-11-16-21-22-18(27-16)17(23)20-13-5-7-14(26-2)8-6-13/h3-10,19H,11H2,1-2H3,(H,20,23).
What are the key properties of N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).