ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C17H21N5O6S3 — CID 55504730

IUPACethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C17H21N5O6S3/c1-2-28-16(24)19-15-20-21-17(30-15)29-11-14(23)18-12-4-3-5-13(10-12)31(25,26)22-6-8-27-9-7-22/h3-5,10H,2,6-9,11H2,1H3,(H,18,23)(H,19,20,24)
InChIKeyIVFXCDBJBNNNQT-UHFFFAOYSA-N
MW487.59 g/mol
LogP1.86
Rot. Bonds8

About ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55504730) has the molecular formula C17H21N5O6S3 and a molecular weight of 487.59 g/mol. Its IUPAC name is ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55504730
Molecular FormulaC17H21N5O6S3
Molecular Weight487.59 g/mol
Exact Mass487.07
IUPAC Nameethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1
InChIInChI=1S/C17H21N5O6S3/c1-2-28-16(24)19-15-20-21-17(30-15)29-11-14(23)18-12-4-3-5-13(10-12)31(25,26)22-6-8-27-9-7-22/h3-5,10H,2,6-9,11H2,1H3,(H,18,23)(H,19,20,24)
InChIKeyIVFXCDBJBNNNQT-UHFFFAOYSA-N
XLogP1.86
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate with MolForge

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Related Compounds

ethyl N-[5-[2-(4-morpholin-4-ylsulfonylphenoxy)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 55602471
2-[[5-(methylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 27788677
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244
ethyl 2-[[2-[[5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 44956607
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4618133
N-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 4611533
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 44956601
N-(4-morpholin-4-ylsulfonylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517878
N-(3-morpholin-4-ylsulfonylphenyl)-2-pyridin-2-ylsulfanylacetamide
CID 16530319
2-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3424032
N-(3-methylphenyl)-2-(3-morpholin-4-ylsulfonylanilino)acetamide
CID 7409947
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)acetamide
CID 55317415

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55504730) is ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)s1.
What is the InChIKey of ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is IVFXCDBJBNNNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6S3/c1-2-28-16(24)19-15-20-21-17(30-15)29-11-14(23)18-12-4-3-5-13(10-12)31(25,26)22-6-8-27-9-7-22/h3-5,10H,2,6-9,11H2,1H3,(H,18,23)(H,19,20,24).
What are the key properties of ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 487.59 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55504730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).