N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C21H22N4O3S2 — CID 34398960

IUPACN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)s1
InChIInChI=1S/C21H22N4O3S2/c1-2-27-18-10-6-4-8-16(18)23-20-24-25-21(30-20)29-13-19(26)22-15-11-12-28-17-9-5-3-7-14(15)17/h3-10,15H,2,11-13H2,1H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyWSBGPLHUVFYLHT-OAHLLOKOSA-N
MW442.57 g/mol
LogP4.41
Rot. Bonds8

About N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 34398960) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID34398960
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC NameN-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)s1
InChIInChI=1S/C21H22N4O3S2/c1-2-27-18-10-6-4-8-16(18)23-20-24-25-21(30-20)29-13-19(26)22-15-11-12-28-17-9-5-3-7-14(15)17/h3-10,15H,2,11-13H2,1H3,(H,22,26)(H,23,24)/t15-/m1/s1
InChIKeyWSBGPLHUVFYLHT-OAHLLOKOSA-N
XLogP4.41
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46606057
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 17426383
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42920878
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 97064400
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 2679935
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 29154805
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 39968435
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 51313489
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 2633205

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 34398960) is N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@H]2CCOc3ccccc32)s1.
What is the InChIKey of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is WSBGPLHUVFYLHT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c1-2-27-18-10-6-4-8-16(18)23-20-24-25-21(30-20)29-13-19(26)22-15-11-12-28-17-9-5-3-7-14(15)17/h3-10,15H,2,11-13H2,1H3,(H,22,26)(H,23,24)/t15-/m1/s1.
What are the key properties of N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 442.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 34398960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).