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

C16H17ClN6O4S — CID 2445703

IUPACmethyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=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)/t12-/m1/s1
InChIKeyDDVURMOUUNIYDD-GFCCVEGCSA-N
MW424.87 g/mol
LogP0.30
Rot. Bonds6

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

methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 2445703) has the molecular formula C16H17ClN6O4S and a molecular weight of 424.87 g/mol. Its IUPAC name is methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
PubChem CID2445703
Molecular FormulaC16H17ClN6O4S
Molecular Weight424.87 g/mol
Exact Mass424.07
IUPAC Namemethyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1C(=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)/t12-/m1/s1
InChIKeyDDVURMOUUNIYDD-GFCCVEGCSA-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

Analyze methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-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-[1-[2-(4-chlorophenoxy)acetyl]-3-oxopiperazin-2-yl]acetate
CID 2919627
methyl 2-[(2S)-3-oxo-1-[2-(1-phenylbenzimidazol-2-yl)sulfanylacetyl]piperazin-2-yl]acetate
CID 41114977
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 2610330
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-piperidin-1-ylethanone
CID 817369
methyl 2-[1-[2-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-oxopiperazin-2-yl]acetate
CID 4258670
4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one
CID 63601860
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 2610511
methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate (CID 2445703) is methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate is COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is DDVURMOUUNIYDD-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of methyl 2-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate?
methyl 2-[(2R)-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-[(2R)-1-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 2445703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).