methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate

C16H17ClN6O4S — CID 4830716

IUPACmethyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN6O4S/c1-27-14(25)8-12-15(26)18-6-7-22(12)13(24)9-28-16-19-20-21-23(16)11-4-2-10(17)3-5-11/h2-5,12H,6-9H2,1H3,(H,18,26)
InChIKeyDDVURMOUUNIYDD-UHFFFAOYSA-N
MW424.87 g/mol
LogP0.30
Rot. Bonds6

About methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate

methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4830716) has the molecular formula C16H17ClN6O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4830716
Molecular FormulaC16H17ClN6O4S
Molecular Weight424.87 g/mol
Exact Mass424.07
IUPAC Namemethyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)CC1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN6O4S/c1-27-14(25)8-12-15(26)18-6-7-22(12)13(24)9-28-16-19-20-21-23(16)11-4-2-10(17)3-5-11/h2-5,12H,6-9H2,1H3,(H,18,26)
InChIKeyDDVURMOUUNIYDD-UHFFFAOYSA-N
XLogP0.30
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate (CID 4830716) is methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)CC1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DDVURMOUUNIYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O4S/c1-27-14(25)8-12-15(26)18-6-7-22(12)13(24)9-28-16-19-20-21-23(16)11-4-2-10(17)3-5-11/h2-5,12H,6-9H2,1H3,(H,18,26).
What are the key properties of methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 424.87 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4830716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).