ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate

C18H20N4O5S — CID 46528322

IUPACethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5S/c1-2-27-17(24)13-8-12(9-14(10-13)22(25)26)15(23)19-18-21-20-16(28-18)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,19,21,23)
InChIKeySBEBBFRGRXQFEC-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.92
Rot. Bonds6

About ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate

ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate (PubChem CID 46528322) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
PubChem CID46528322
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Nameethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cc([N+](=O)[O-])c1
InChIInChI=1S/C18H20N4O5S/c1-2-27-17(24)13-8-12(9-14(10-13)22(25)26)15(23)19-18-21-20-16(28-18)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,19,21,23)
InChIKeySBEBBFRGRXQFEC-UHFFFAOYSA-N
XLogP3.92
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4-cyclopropyl-1,3-thiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 32864325
ethyl 3-(cyclohexylcarbamoyl)-5-nitrobenzoate
CID 43002742
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
ethyl 3-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]-5-nitrobenzoate
CID 26264470
ethyl 3-[(4-cyclopentyloxyphenyl)carbamoyl]-5-nitrobenzoate
CID 55563824
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406713
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
4-amino-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzamide
CID 29411788
ethyl 3-[(4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 8760197
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 803244
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-piperidin-1-ylbenzamide
CID 16572014
ethyl 3-[(4-ethylcyclohexyl)carbamoyl]-5-nitrobenzoate
CID 112816351

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The IUPAC name of ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate (CID 46528322) is ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The canonical SMILES for ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)Nc2nnc(C3CCCCC3)s2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate?
The InChIKey is SBEBBFRGRXQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-2-27-17(24)13-8-12(9-14(10-13)22(25)26)15(23)19-18-21-20-16(28-18)11-6-4-3-5-7-11/h8-11H,2-7H2,1H3,(H,19,21,23).
What are the key properties of ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate?
ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate has a molecular weight of 404.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 46528322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).