ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C19H30N4O4S2 — CID 66872366

IUPACethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)N(C2CCOCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C19H30N4O4S2/c1-3-27-16(24)12-28-19-22-21-17(29-19)20-18(25)23(15-8-10-26-11-9-15)14-6-4-13(2)5-7-14/h13-15H,3-12H2,1-2H3,(H,20,21,25)
InChIKeyZYJRZWMLLHKDQH-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.78
Rot. Bonds7

About ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 66872366) has the molecular formula C19H30N4O4S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID66872366
Molecular FormulaC19H30N4O4S2
Molecular Weight442.61 g/mol
Exact Mass442.17
IUPAC Nameethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(NC(=O)N(C2CCOCC2)C2CCC(C)CC2)s1
InChIInChI=1S/C19H30N4O4S2/c1-3-27-16(24)12-28-19-22-21-17(29-19)20-18(25)23(15-8-10-26-11-9-15)14-6-4-13(2)5-7-14/h13-15H,3-12H2,1-2H3,(H,20,21,25)
InChIKeyZYJRZWMLLHKDQH-UHFFFAOYSA-N
XLogP3.78
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.78
H-Bond Donors ≤ 51
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 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-[[5-[[cyclohexyl(cyclopentyl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 66872747
ethyl 2-[[5-[[2-amino-2-(oxan-4-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 120783360
ethyl 2-[[5-[[(2R,3S)-2-methylmorpholine-3-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 120917983
ethyl 2-[[5-[[(2S)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264963
ethyl 2-[[5-[[(2R)-2-aminopropanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264987
ethyl 3-[[2-[[cyclobutyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]propanoate
CID 87186052
ethyl 2-[[5-[(1-methylsulfonylpiperidine-4-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 30206765
CID 87412605
CID 87412605
ethyl 2-[[5-(2,3-dihydro-1-benzofuran-5-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 39119724
ethyl 2-[[5-[[(2S)-2-amino-3-methylbutanoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate;hydrochloride
CID 119264997
ethyl 2-[[5-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 46616081
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropyl-N-(4-methylcyclohexyl)acetamide
CID 78866101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 66872366) is ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(NC(=O)N(C2CCOCC2)C2CCC(C)CC2)s1.
What is the InChIKey of ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is ZYJRZWMLLHKDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S2/c1-3-27-16(24)12-28-19-22-21-17(29-19)20-18(25)23(15-8-10-26-11-9-15)14-6-4-13(2)5-7-14/h13-15H,3-12H2,1-2H3,(H,20,21,25).
What are the key properties of ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 442.61 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[[(4-methylcyclohexyl)-(oxan-4-yl)carbamoyl]amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 66872366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).