N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C22H24N4O5S2 — CID 133167610

IUPACN-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc2c(c1)C(NS(=O)(=O)c1nnc(NC(=O)c3ccc(C)cc3)s1)CC(C)(C)O2
InChIInChI=1S/C22H24N4O5S2/c1-13-5-7-14(8-6-13)19(27)23-20-24-25-21(32-20)33(28,29)26-17-12-22(2,3)31-18-10-9-15(30-4)11-16(17)18/h5-11,17,26H,12H2,1-4H3,(H,23,24,27)
InChIKeyLAVJRGHLPYWFGH-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.69
Rot. Bonds6

About N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 133167610) has the molecular formula C22H24N4O5S2 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID133167610
Molecular FormulaC22H24N4O5S2
Molecular Weight488.59 g/mol
Exact Mass488.12
IUPAC NameN-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCOc1ccc2c(c1)C(NS(=O)(=O)c1nnc(NC(=O)c3ccc(C)cc3)s1)CC(C)(C)O2
InChIInChI=1S/C22H24N4O5S2/c1-13-5-7-14(8-6-13)19(27)23-20-24-25-21(32-20)33(28,29)26-17-12-22(2,3)31-18-10-9-15(30-4)11-16(17)18/h5-11,17,26H,12H2,1-4H3,(H,23,24,27)
InChIKeyLAVJRGHLPYWFGH-UHFFFAOYSA-N
XLogP3.69
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100515170
N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
CID 100754686
N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133162962
2,4-dichloro-N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133186904
N-[5-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187548
N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100531035
6-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)naphthalene-2-sulfonamide
CID 133161889
N-[5-[2-(3-methoxyphenoxy)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100555142
4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133200254
5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzenesulfonamide
CID 133178491
N-[5-[(3,4-dimethoxyphenyl)methylsulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 100556611
3-methoxy-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132651012

Frequently Asked Questions

What is the IUPAC name of N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 133167610) is N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is COc1ccc2c(c1)C(NS(=O)(=O)c1nnc(NC(=O)c3ccc(C)cc3)s1)CC(C)(C)O2.
What is the InChIKey of N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is LAVJRGHLPYWFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S2/c1-13-5-7-14(8-6-13)19(27)23-20-24-25-21(32-20)33(28,29)26-17-12-22(2,3)31-18-10-9-15(30-4)11-16(17)18/h5-11,17,26H,12H2,1-4H3,(H,23,24,27).
What are the key properties of N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 488.59 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 133167610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).