methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate

C23H25N5O3S — CID 176899158

IUPACmethyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-31-21(30)19-9-7-18(8-10-19)16-27-11-13-28(14-12-27)23-26-25-22(32-23)24-20(29)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,24,25,29)
InChIKeyBWABXNLYBXIVOZ-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.83
Rot. Bonds7

About methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate

methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate (PubChem CID 176899158) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate
PubChem CID176899158
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Namemethyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-31-21(30)19-9-7-18(8-10-19)16-27-11-13-28(14-12-27)23-26-25-22(32-23)24-20(29)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,24,25,29)
InChIKeyBWABXNLYBXIVOZ-UHFFFAOYSA-N
XLogP2.83
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate (CID 176899158) is methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate?
The InChIKey is BWABXNLYBXIVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-31-21(30)19-9-7-18(8-10-19)16-27-11-13-28(14-12-27)23-26-25-22(32-23)24-20(29)15-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,24,25,29).
What are the key properties of methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate has a molecular weight of 451.55 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 176899158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).