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

C17H22N4O5S2 — CID 133162962

IUPACN-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NC2CC(C)(C)Oc3ccc(OC)cc32)s1
InChIInChI=1S/C17H22N4O5S2/c1-5-14(22)18-15-19-20-16(27-15)28(23,24)21-12-9-17(2,3)26-13-7-6-10(25-4)8-11(12)13/h6-8,12,21H,5,9H2,1-4H3,(H,18,19,22)
InChIKeyHWQIAJSBXWJZRC-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.48
Rot. Bonds6

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

N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 133162962) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 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]propanamide.

Molecular Properties

Compound NameN-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID133162962
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC NameN-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(S(=O)(=O)NC2CC(C)(C)Oc3ccc(OC)cc32)s1
InChIInChI=1S/C17H22N4O5S2/c1-5-14(22)18-15-19-20-16(27-15)28(23,24)21-12-9-17(2,3)26-13-7-6-10(25-4)8-11(12)13/h6-8,12,21H,5,9H2,1-4H3,(H,18,19,22)
InChIKeyHWQIAJSBXWJZRC-UHFFFAOYSA-N
XLogP2.48
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.48
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-[[(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]-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-[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
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895735
5-bromo-2-methoxy-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzenesulfonamide
CID 133178491
2-(3-bromophenyl)-N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701277
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-methyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100720962
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-propylurea
CID 100748889

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]propanamide?
The IUPAC name of N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 133162962) is N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
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]propanamide?
The canonical SMILES for N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(S(=O)(=O)NC2CC(C)(C)Oc3ccc(OC)cc32)s1.
What is the InChIKey of N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is HWQIAJSBXWJZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-5-14(22)18-15-19-20-16(27-15)28(23,24)21-12-9-17(2,3)26-13-7-6-10(25-4)8-11(12)13/h6-8,12,21H,5,9H2,1-4H3,(H,18,19,22).
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]propanamide?
N-[5-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 426.52 g/mol, XLogP of 2.48, 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]propanamide is sourced from PubChem (CID 133162962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).