ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

C16H24N4O5S3 — CID 55602524

IUPACethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H24N4O5S3/c1-2-25-15(22)17-14-18-19-16(27-14)26-9-13(21)20(11-5-3-4-6-11)12-7-8-28(23,24)10-12/h11-12H,2-10H2,1H3,(H,17,18,22)
InChIKeyAWBMKVMFCCVXAJ-UHFFFAOYSA-N
MW448.59 g/mol
LogP2.16
Rot. Bonds7

About ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate

ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 55602524) has the molecular formula C16H24N4O5S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID55602524
Molecular FormulaC16H24N4O5S3
Molecular Weight448.59 g/mol
Exact Mass448.09
IUPAC Nameethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(SCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H24N4O5S3/c1-2-25-15(22)17-14-18-19-16(27-14)26-9-13(21)20(11-5-3-4-6-11)12-7-8-28(23,24)10-12/h11-12H,2-10H2,1H3,(H,17,18,22)
InChIKeyAWBMKVMFCCVXAJ-UHFFFAOYSA-N
XLogP2.16
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.16
H-Bond Donors ≤ 51
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

N-cyclopentyl-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 46824314
ethyl N-[5-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55640245
N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 41188833
ethyl 2-[[5-[[cyclohexyl(cyclopentyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872747
N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516247
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7987445
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 8564551
N-cyclopentyl-N-cyclopropyl-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 87019093
N-cyclopentyl-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8724306
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41409100
ethyl N-[5-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate
CID 55869100
N-cyclohexyl-N-(1,1-dioxothiolan-3-yl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4881744

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate (CID 55602524) is ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(SCC(=O)N(C2CCCC2)C2CCS(=O)(=O)C2)s1.
What is the InChIKey of ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is AWBMKVMFCCVXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5S3/c1-2-25-15(22)17-14-18-19-16(27-14)26-9-13(21)20(11-5-3-4-6-11)12-7-8-28(23,24)10-12/h11-12H,2-10H2,1H3,(H,17,18,22).
What are the key properties of ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 448.59 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 55602524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).