ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

C17H22N4O6S3 — CID 55602471

IUPACethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C17H22N4O6S3/c1-2-26-16(22)18-15-19-20-17(29-15)28-12-11-27-13-3-5-14(6-4-13)30(23,24)21-7-9-25-10-8-21/h3-6H,2,7-12H2,1H3,(H,18,19,22)
InChIKeyWWRSJLZYWFJORA-UHFFFAOYSA-N
MW474.59 g/mol
LogP2.30
Rot. Bonds9

About ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55602471) has the molecular formula C17H22N4O6S3 and a molecular weight of 474.59 g/mol. Its IUPAC name is ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55602471
Molecular FormulaC17H22N4O6S3
Molecular Weight474.59 g/mol
Exact Mass474.07
IUPAC Nameethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1
InChIInChI=1S/C17H22N4O6S3/c1-2-26-16(22)18-15-19-20-17(29-15)28-12-11-27-13-3-5-14(6-4-13)30(23,24)21-7-9-25-10-8-21/h3-6H,2,7-12H2,1H3,(H,18,19,22)
InChIKeyWWRSJLZYWFJORA-UHFFFAOYSA-N
XLogP2.30
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504730
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 4611533
ethyl 2-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 44956607
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 27788677
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 23733304
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)propanamide
CID 100650682
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
3-(4-morpholin-4-ylsulfonylphenoxy)propanoic acid
CID 43314386
4-(2-ethoxyethoxy)-N-(4-morpholin-4-ylsulfonylphenyl)benzamide
CID 17112612
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 42998392
ethyl 2-[[2-[[5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetate
CID 44956778
ethyl N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)carbamate
CID 9472159

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 55602471) is ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1.
What is the InChIKey of ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is WWRSJLZYWFJORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S3/c1-2-26-16(22)18-15-19-20-17(29-15)28-12-11-27-13-3-5-14(6-4-13)30(23,24)21-7-9-25-10-8-21/h3-6H,2,7-12H2,1H3,(H,18,19,22).
What are the key properties of ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 474.59 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55602471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).