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

C16H21N5O5S3 — CID 55637777

IUPACethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SC(C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C16H21N5O5S3/c1-5-26-15(23)18-14-19-20-16(28-14)27-10(2)13(22)17-11-7-6-8-12(9-11)29(24,25)21(3)4/h6-10H,5H2,1-4H3,(H,17,22)(H,18,19,23)
InChIKeyNNJUCCOQIGUOJY-UHFFFAOYSA-N
MW459.58 g/mol
LogP2.48
Rot. Bonds8

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

ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55637777) has the molecular formula C16H21N5O5S3 and a molecular weight of 459.58 g/mol. Its IUPAC name is ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55637777
Molecular FormulaC16H21N5O5S3
Molecular Weight459.58 g/mol
Exact Mass459.07
IUPAC Nameethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SC(C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)s1
InChIInChI=1S/C16H21N5O5S3/c1-5-26-15(23)18-14-19-20-16(28-14)27-10(2)13(22)17-11-7-6-8-12(9-11)29(24,25)21(3)4/h6-10H,5H2,1-4H3,(H,17,22)(H,18,19,23)
InChIKeyNNJUCCOQIGUOJY-UHFFFAOYSA-N
XLogP2.48
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 7553941
(2R)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-sulfamoylphenyl)propanamide
CID 27069345
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-pyridin-2-ylsulfanylpropanamide
CID 40792740
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-(2-fluorophenyl)sulfanylpropanamide
CID 7964995
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide
CID 29406124
(2R)-N-[3-(diethylsulfamoyl)phenyl]-2-phenylsulfanylpropanamide
CID 8883782
(2S)-2-(2,4-difluorophenyl)sulfanyl-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 9046565
2-[[5-(3-acetamidoanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42890055
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 55426414
ethyl N-[5-[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55504730
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propanamide
CID 31281892
ethyl N-[5-[2-[[2-(dimethylsulfamoyl)phenyl]methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55602528

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55637777) is ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SC(C)C(=O)Nc2cccc(S(=O)(=O)N(C)C)c2)s1.
What is the InChIKey of ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is NNJUCCOQIGUOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S3/c1-5-26-15(23)18-14-19-20-16(28-14)27-10(2)13(22)17-11-7-6-8-12(9-11)29(24,25)21(3)4/h6-10H,5H2,1-4H3,(H,17,22)(H,18,19,23).
What are the key properties of ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 459.58 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55637777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).