N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C21H30N6O3S — CID 55680031

IUPACN-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN3CCN(CC(=O)NCCOC)CC3)s2)cc1
InChIInChI=1S/C21H30N6O3S/c1-3-16-4-6-17(7-5-16)23-20(29)21-25-24-19(31-21)15-27-11-9-26(10-12-27)14-18(28)22-8-13-30-2/h4-7H,3,8-15H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyFSFRWTMBEVKPOP-UHFFFAOYSA-N
MW446.58 g/mol
LogP1.23
Rot. Bonds10

About N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 55680031) has the molecular formula C21H30N6O3S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID55680031
Molecular FormulaC21H30N6O3S
Molecular Weight446.58 g/mol
Exact Mass446.21
IUPAC NameN-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCc1ccc(NC(=O)c2nnc(CN3CCN(CC(=O)NCCOC)CC3)s2)cc1
InChIInChI=1S/C21H30N6O3S/c1-3-16-4-6-17(7-5-16)23-20(29)21-25-24-19(31-21)15-27-11-9-26(10-12-27)14-18(28)22-8-13-30-2/h4-7H,3,8-15H2,1-2H3,(H,22,28)(H,23,29)
InChIKeyFSFRWTMBEVKPOP-UHFFFAOYSA-N
XLogP1.23
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
5-[[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 55537093
N-(4-ethylphenyl)-5-[[4-(2-methylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 112822859
5-[(4-ethylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 86922251
5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-[3-(2-methoxyethylamino)-3-oxopropyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354580
5-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810379
tert-butyl 4-[[5-[(4-fluorophenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperazine-1-carboxylate
CID 34197926
5-[[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 30776581
5-[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810335
5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 112810312
N-[(4-fluorophenyl)methyl]-5-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 30869666

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 55680031) is N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is CCc1ccc(NC(=O)c2nnc(CN3CCN(CC(=O)NCCOC)CC3)s2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is FSFRWTMBEVKPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3S/c1-3-16-4-6-17(7-5-16)23-20(29)21-25-24-19(31-21)15-27-11-9-26(10-12-27)14-18(28)22-8-13-30-2/h4-7H,3,8-15H2,1-2H3,(H,22,28)(H,23,29).
What are the key properties of N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 1.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-5-[[4-[2-(2-methoxyethylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 55680031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).