methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

C16H16ClN3O5S — CID 3884239

IUPACmethyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H16ClN3O5S/c1-24-14(22)7-11-15(23)18-4-5-20(11)13(21)8-26-16-19-10-6-9(17)2-3-12(10)25-16/h2-3,6,11H,4-5,7-8H2,1H3,(H,18,23)
InChIKeyMDVBCCWPJZXSMR-UHFFFAOYSA-N
MW397.84 g/mol
LogP1.46
Rot. Bonds5

About methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 3884239) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID3884239
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Namemethyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2cc(Cl)ccc2o1
InChIInChI=1S/C16H16ClN3O5S/c1-24-14(22)7-11-15(23)18-4-5-20(11)13(21)8-26-16-19-10-6-9(17)2-3-12(10)25-16/h2-3,6,11H,4-5,7-8H2,1H3,(H,18,23)
InChIKeyMDVBCCWPJZXSMR-UHFFFAOYSA-N
XLogP1.46
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (CID 3884239) is methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MDVBCCWPJZXSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-24-14(22)7-11-15(23)18-4-5-20(11)13(21)8-26-16-19-10-6-9(17)2-3-12(10)25-16/h2-3,6,11H,4-5,7-8H2,1H3,(H,18,23).
What are the key properties of methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 397.84 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 3884239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).