methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate

C20H25N5O5S2 — CID 25360672

IUPACmethyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H25N5O5S2/c1-29-17(27)10-14-19(28)21-6-7-24(14)16(26)12-32-20-23-22-18(15-5-3-9-31-15)25(20)11-13-4-2-8-30-13/h3,5,9,13-14H,2,4,6-8,10-12H2,1H3,(H,21,28)/t13-,14+/m0/s1
InChIKeyRSQQXBJMIKHICH-UONOGXRCSA-N
MW479.58 g/mol
LogP1.17
Rot. Bonds8

About methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate

methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate (PubChem CID 25360672) has the molecular formula C20H25N5O5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate
PubChem CID25360672
Molecular FormulaC20H25N5O5S2
Molecular Weight479.58 g/mol
Exact Mass479.13
IUPAC Namemethyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1
InChIInChI=1S/C20H25N5O5S2/c1-29-17(27)10-14-19(28)21-6-7-24(14)16(26)12-32-20-23-22-18(15-5-3-9-31-15)25(20)11-13-4-2-8-30-13/h3,5,9,13-14H,2,4,6-8,10-12H2,1H3,(H,21,28)/t13-,14+/m0/s1
InChIKeyRSQQXBJMIKHICH-UONOGXRCSA-N
XLogP1.17
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate (CID 25360672) is methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnc(-c2cccs2)n1C[C@@H]1CCCO1.
What is the InChIKey of methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate?
The InChIKey is RSQQXBJMIKHICH-UONOGXRCSA-N. The full InChI is InChI=1S/C20H25N5O5S2/c1-29-17(27)10-14-19(28)21-6-7-24(14)16(26)12-32-20-23-22-18(15-5-3-9-31-15)25(20)11-13-4-2-8-30-13/h3,5,9,13-14H,2,4,6-8,10-12H2,1H3,(H,21,28)/t13-,14+/m0/s1.
What are the key properties of methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate?
methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate has a molecular weight of 479.58 g/mol, XLogP of 1.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R)-3-oxo-1-[2-[[4-[[(2S)-oxolan-2-yl]methyl]-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazin-2-yl]acetate is sourced from PubChem (CID 25360672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).