N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C17H22N4O4S2 — CID 100531035

IUPACN-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)s1
InChIInChI=1S/C17H22N4O4S2/c1-10(2)14(22)18-15-19-20-16(26-15)27(23,24)21-12-9-17(3,4)25-13-8-6-5-7-11(12)13/h5-8,10,12,21H,9H2,1-4H3,(H,18,19,22)/t12-/m0/s1
InChIKeySMMDOZSZSGZQPJ-LBPRGKRZSA-N
MW410.52 g/mol
LogP2.71
Rot. Bonds5

About N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 100531035) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID100531035
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC NameN-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)s1
InChIInChI=1S/C17H22N4O4S2/c1-10(2)14(22)18-15-19-20-16(26-15)27(23,24)21-12-9-17(3,4)25-13-8-6-5-7-11(12)13/h5-8,10,12,21H,9H2,1-4H3,(H,18,19,22)/t12-/m0/s1
InChIKeySMMDOZSZSGZQPJ-LBPRGKRZSA-N
XLogP2.71
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2,2-dimethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133187548
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
4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133200254
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
2-chloro-N-[5-[[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100540361
4-chloro-N-[5-(spiro[3,4-dihydrochromene-2,1'-cyclohexane]-4-ylsulfamoyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 133161934
N-[5-(cycloheptylsulfamoyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100713441
2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
N-[5-[(2-fluorophenyl)sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100673658

Frequently Asked Questions

What is the IUPAC name of N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 100531035) is N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@H]2CC(C)(C)Oc3ccccc32)s1.
What is the InChIKey of N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is SMMDOZSZSGZQPJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-10(2)14(22)18-15-19-20-16(26-15)27(23,24)21-12-9-17(3,4)25-13-8-6-5-7-11(12)13/h5-8,10,12,21H,9H2,1-4H3,(H,18,19,22)/t12-/m0/s1.
What are the key properties of N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 410.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]sulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 100531035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).