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

C16H16ClN3O5S — CID 7859863

IUPACmethyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=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)/t11-/m1/s1
InChIKeyMDVBCCWPJZXSMR-LLVKDONJSA-N
MW397.84 g/mol
LogP1.46
Rot. Bonds5

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

methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 7859863) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID7859863
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Namemethyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=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)/t11-/m1/s1
InChIKeyMDVBCCWPJZXSMR-LLVKDONJSA-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

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

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Related Compounds

methyl 2-[1-[2-(4-chlorophenyl)sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 17036218
methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 2445703
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 51140007
methyl 2-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
methyl 2-[(2S)-1-[2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 135931321
methyl 2-[1-(5-chloropyridine-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 56873399
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2346559
methyl 2-[1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 43074080
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 4021784
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(5-oxo-1H-1,2,4-triazol-4-yl)acetamide
CID 3971935
methyl 2-[(2R)-1-[(3-chlorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231928
2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-propylacetamide
CID 17422877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate (CID 7859863) is methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nc2cc(Cl)ccc2o1.
What is the InChIKey of methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is MDVBCCWPJZXSMR-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2R)-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-[(2R)-1-[2-[(5-chloro-1,3-benzoxazol-2-yl)sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 7859863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).