methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate

C12H21N5O5S2 — CID 178065843

IUPACmethyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate
SMILESCOC(=O)NCCCCCCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C12H21N5O5S2/c1-22-11(19)14-8-6-4-2-3-5-7-9(18)15-10-16-17-12(23-10)24(13,20)21/h2-8H2,1H3,(H,14,19)(H2,13,20,21)(H,15,16,18)
InChIKeySCVPGODYKKBEGG-UHFFFAOYSA-N
MW379.46 g/mol
LogP0.82
Rot. Bonds10

About methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate

methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate (PubChem CID 178065843) has the molecular formula C12H21N5O5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate.

Molecular Properties

Compound Namemethyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate
PubChem CID178065843
Molecular FormulaC12H21N5O5S2
Molecular Weight379.46 g/mol
Exact Mass379.10
IUPAC Namemethyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate
SMILESCOC(=O)NCCCCCCCC(=O)Nc1nnc(S(N)(=O)=O)s1
InChIInChI=1S/C12H21N5O5S2/c1-22-11(19)14-8-6-4-2-3-5-7-9(18)15-10-16-17-12(23-10)24(13,20)21/h2-8H2,1H3,(H,14,19)(H2,13,20,21)(H,15,16,18)
InChIKeySCVPGODYKKBEGG-UHFFFAOYSA-N
XLogP0.82
TPSA153.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-chloro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54476371
3-(dimethylsulfamoylamino)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 101078048
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethylsulfonylamino)propanamide
CID 10833817
[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]azanium bromide
CID 15041395
2-amino-N-[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethyl]acetamide
CID 10827620
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-2-(2-carbamoyloxyethyldisulfanyl)-1-carboxyethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxo-3-[6-[[4-oxo-4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]butanoyl]amino]hexanoylamino]butanoic acid
CID 138484516
3-[[2-[carbamimidoyl(methyl)amino]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide
CID 10594934
N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 101078071
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[3-oxo-3-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]propyl]nonanamide
CID 10580554
1-(2-chloroethyl)-3-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)urea
CID 3734828
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
2-[carbamimidoyl(methyl)amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide
CID 10062976

Frequently Asked Questions

What is the IUPAC name of methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate?
The IUPAC name of methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate (CID 178065843) is methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate.
What is the SMILES notation for methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate?
The canonical SMILES for methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate is COC(=O)NCCCCCCCC(=O)Nc1nnc(S(N)(=O)=O)s1.
What is the InChIKey of methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate?
The InChIKey is SCVPGODYKKBEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O5S2/c1-22-11(19)14-8-6-4-2-3-5-7-9(18)15-10-16-17-12(23-10)24(13,20)21/h2-8H2,1H3,(H,14,19)(H2,13,20,21)(H,15,16,18).
What are the key properties of methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate?
methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 0.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-oxo-8-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]octyl]carbamate is sourced from PubChem (CID 178065843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).