ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C22H23N5O4S2 — CID 55602504

IUPACethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C22H23N5O4S2/c1-3-31-21(30)25-20-26-27-22(33-20)32-13-18(28)24-17-12-8-7-11-16(17)19(29)23-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,29)(H,24,28)(H,25,26,30)
InChIKeyABABMLUCBVWHLX-UHFFFAOYSA-N
MW485.59 g/mol
LogP4.33
Rot. Bonds9

About ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55602504) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55602504
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC Nameethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)s1
InChIInChI=1S/C22H23N5O4S2/c1-3-31-21(30)25-20-26-27-22(33-20)32-13-18(28)24-17-12-8-7-11-16(17)19(29)23-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,29)(H,24,28)(H,25,26,30)
InChIKeyABABMLUCBVWHLX-UHFFFAOYSA-N
XLogP4.33
TPSA122.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate with MolForge

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Related Compounds

2-[[2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(1-phenylethyl)benzamide
CID 46626813
ethyl N-[5-[2-[2-[(4-fluorophenyl)carbamoyl]anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640334
ethyl 2-[[2-[[5-[(3-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 42448147
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2585897
ethyl N-[5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504479
2-[[2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7595701
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636
2-[[2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 41425550
2-[[2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-(1-phenylethyl)benzamide
CID 4880546
ethyl 2-[[2-[[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 121029628
N-[(1S)-1-phenylethyl]-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7352452

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55602504) is ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)s1.
What is the InChIKey of ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is ABABMLUCBVWHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-3-31-21(30)25-20-26-27-22(33-20)32-13-18(28)24-17-12-8-7-11-16(17)19(29)23-14(2)15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3,(H,23,29)(H,24,28)(H,25,26,30).
What are the key properties of ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 485.59 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55602504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).