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

C19H26N4O5S2 — CID 100754686

IUPACN-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)CC(C)(C)O2
InChIInChI=1S/C19H26N4O5S2/c1-18(2,3)15(24)20-16-21-22-17(29-16)30(25,26)23-13-10-19(4,5)28-14-8-7-11(27-6)9-12(13)14/h7-9,13,23H,10H2,1-6H3,(H,20,21,24)/t13-/m1/s1
InChIKeyRAFJXXKEWZFPIY-CYBMUJFWSA-N
MW454.57 g/mol
LogP3.11
Rot. Bonds5

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

N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide (PubChem CID 100754686) has the molecular formula C19H26N4O5S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
PubChem CID100754686
Molecular FormulaC19H26N4O5S2
Molecular Weight454.57 g/mol
Exact Mass454.13
IUPAC NameN-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide
SMILESCOc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)CC(C)(C)O2
InChIInChI=1S/C19H26N4O5S2/c1-18(2,3)15(24)20-16-21-22-17(29-16)30(25,26)23-13-10-19(4,5)28-14-8-7-11(27-6)9-12(13)14/h7-9,13,23H,10H2,1-6H3,(H,20,21,24)/t13-/m1/s1
InChIKeyRAFJXXKEWZFPIY-CYBMUJFWSA-N
XLogP3.11
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.11
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

N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133162962
N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 133167610
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
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-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylpropanamide
CID 100670635
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
5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzenesulfonamide
CID 133178491
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720962
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895735
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746490

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of 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) is N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is COc1ccc2c(c1)[C@H](NS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1)CC(C)(C)O2.
What is the InChIKey of N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
The InChIKey is RAFJXXKEWZFPIY-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H26N4O5S2/c1-18(2,3)15(24)20-16-21-22-17(29-16)30(25,26)23-13-10-19(4,5)28-14-8-7-11(27-6)9-12(13)14/h7-9,13,23H,10H2,1-6H3,(H,20,21,24)/t13-/m1/s1.
What are the key properties of N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide?
N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide has a molecular weight of 454.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 100754686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).