(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

C21H23N5O5S — CID 46613921

IUPAC(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)nc2s1
InChIInChI=1S/C21H23N5O5S/c1-3-18-23-25-19(27)10-15(22-21(25)32-18)12-31-20(28)14-6-7-16(17(9-14)26(29)30)24-8-4-5-13(2)11-24/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
InChIKeyWOGNAHYENIBEOF-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.21
Rot. Bonds6

About (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate

(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (PubChem CID 46613921) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.

Molecular Properties

Compound Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
PubChem CID46613921
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
SMILESCCc1nn2c(=O)cc(COC(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)nc2s1
InChIInChI=1S/C21H23N5O5S/c1-3-18-23-25-19(27)10-15(22-21(25)32-18)12-31-20(28)14-6-7-16(17(9-14)26(29)30)24-8-4-5-13(2)11-24/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3
InChIKeyWOGNAHYENIBEOF-UHFFFAOYSA-N
XLogP3.21
TPSA119.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753867
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7551443
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-(1-adamantyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 3281012
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4262572
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23880779
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
[(2R)-oxolan-2-yl]methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 124838931
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7998698
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(4-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43023491
3-cyanopropyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 43016206

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The IUPAC name of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate (CID 46613921) is (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate.
What is the SMILES notation for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The canonical SMILES for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is CCc1nn2c(=O)cc(COC(=O)c3ccc(N4CCCC(C)C4)c([N+](=O)[O-])c3)nc2s1.
What is the InChIKey of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
The InChIKey is WOGNAHYENIBEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-3-18-23-25-19(27)10-15(22-21(25)32-18)12-31-20(28)14-6-7-16(17(9-14)26(29)30)24-8-4-5-13(2)11-24/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3.
What are the key properties of (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate?
(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate has a molecular weight of 457.51 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate is sourced from PubChem (CID 46613921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).