5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

C20H28N6O2S2 — CID 46327870

IUPAC5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CCN(CCNC(=O)CSc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1
InChIInChI=1S/C20H28N6O2S2/c1-3-25-10-12-26(13-11-25)9-8-21-17(27)14-29-20-24-23-19(30-20)18(28)22-16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyMFUUAKRIDKXSDM-UHFFFAOYSA-N
MW448.62 g/mol
LogP1.94
Rot. Bonds9

About 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327870) has the molecular formula C20H28N6O2S2 and a molecular weight of 448.62 g/mol. Its IUPAC name is 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327870
Molecular FormulaC20H28N6O2S2
Molecular Weight448.62 g/mol
Exact Mass448.17
IUPAC Name5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCN1CCN(CCNC(=O)CSc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1
InChIInChI=1S/C20H28N6O2S2/c1-3-25-10-12-26(13-11-25)9-8-21-17(27)14-29-20-24-23-19(30-20)18(28)22-16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,21,27)(H,22,28)
InChIKeyMFUUAKRIDKXSDM-UHFFFAOYSA-N
XLogP1.94
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]phenyl]-5-methyl-1,3,4-thiadiazole-2-carboxamide
CID 46327513
N-(4-methylphenyl)-5-[2-[3-[(2R)-2-methylpiperidin-1-yl]propylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 92870271
5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320195
N-(4-chlorophenyl)-5-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327751
5-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327859
N-(4-methylphenyl)-5-[[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319830
5-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50783518
5-[[2-[2-(azepan-1-yl)ethylamino]-2-oxoethoxy]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319829
5-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327874
5-[2-[(2,4-dimethoxyphenyl)methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327875
5-[2-[3-(azepan-1-yl)propylamino]-2-oxoethyl]sulfanyl-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327925
5-N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-N-(4-methylphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353919

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327870) is 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is CCN1CCN(CCNC(=O)CSc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1.
What is the InChIKey of 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MFUUAKRIDKXSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2S2/c1-3-25-10-12-26(13-11-25)9-8-21-17(27)14-29-20-24-23-19(30-20)18(28)22-16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,21,27)(H,22,28).
What are the key properties of 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 448.62 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-ethylpiperazin-1-yl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).