ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

C20H24N6O4S2 — CID 5308034

IUPACethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)CC1
InChIInChI=1S/C20H24N6O4S2/c1-3-30-19(28)25-10-8-24(9-11-25)17(27)13-31-18-22-21-16(23(18)2)12-26-14-6-4-5-7-15(14)32-20(26)29/h4-7H,3,8-13H2,1-2H3
InChIKeyKAKOQGLROPPUMJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP1.63
Rot. Bonds6

About ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 5308034) has the molecular formula C20H24N6O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID5308034
Molecular FormulaC20H24N6O4S2
Molecular Weight476.58 g/mol
Exact Mass476.13
IUPAC Nameethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)CC1
InChIInChI=1S/C20H24N6O4S2/c1-3-30-19(28)25-10-8-24(9-11-25)17(27)13-31-18-22-21-16(23(18)2)12-26-14-6-4-5-7-15(14)32-20(26)29/h4-7H,3,8-13H2,1-2H3
InChIKeyKAKOQGLROPPUMJ-UHFFFAOYSA-N
XLogP1.63
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate (CID 5308034) is ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nnc(Cn3c(=O)sc4ccccc43)n2C)CC1.
What is the InChIKey of ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is KAKOQGLROPPUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4S2/c1-3-30-19(28)25-10-8-24(9-11-25)17(27)13-31-18-22-21-16(23(18)2)12-26-14-6-4-5-7-15(14)32-20(26)29/h4-7H,3,8-13H2,1-2H3.
What are the key properties of ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-methyl-5-[(2-oxo-1,3-benzothiazol-3-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 5308034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).