(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone

C17H22N6O3S — CID 52996944

IUPAC(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
SMILESO=C([C@H](c1ccccc1)n1cnnn1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N6O3S/c24-17(16(23-13-18-19-20-23)14-4-2-1-3-5-14)22-9-7-21(8-10-22)15-6-11-27(25,26)12-15/h1-5,13,15-16H,6-12H2/t15?,16-/m0/s1
InChIKeyGLJZQCACRXNYEL-LYKKTTPLSA-N
MW390.47 g/mol
LogP-0.41
Rot. Bonds4

About (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone

(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone (PubChem CID 52996944) has the molecular formula C17H22N6O3S and a molecular weight of 390.47 g/mol. Its IUPAC name is (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
PubChem CID52996944
Molecular FormulaC17H22N6O3S
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
SMILESO=C([C@H](c1ccccc1)n1cnnn1)N1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H22N6O3S/c24-17(16(23-13-18-19-20-23)14-4-2-1-3-5-14)22-9-7-21(8-10-22)15-6-11-27(25,26)12-15/h1-5,13,15-16H,6-12H2/t15?,16-/m0/s1
InChIKeyGLJZQCACRXNYEL-LYKKTTPLSA-N
XLogP-0.41
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 132992813
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 97266135
1-(3-morpholin-4-ylazetidin-1-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 91777788
(2S)-2-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618855
(2R)-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-phenylacetamide
CID 32618864
(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 97265525
2-(2-bromophenoxy)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenylethanone
CID 112832503
(2S)-1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl)-2-phenyl-2-(tetrazol-1-yl)ethanone
CID 98760333
(2S)-2-phenyl-1-[(2S)-2-phenylmorpholin-4-yl]-2-(tetrazol-1-yl)ethanone
CID 96558413
N-benzyl-4-(1,1-dioxothiolan-3-yl)piperazine-1-carboxamide
CID 24664554
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
3-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-1-oxopropan-2-yl]quinazolin-4-one
CID 75538569

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?
The IUPAC name of (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone (CID 52996944) is (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone is O=C([C@H](c1ccccc1)n1cnnn1)N1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?
The InChIKey is GLJZQCACRXNYEL-LYKKTTPLSA-N. The full InChI is InChI=1S/C17H22N6O3S/c24-17(16(23-13-18-19-20-23)14-4-2-1-3-5-14)22-9-7-21(8-10-22)15-6-11-27(25,26)12-15/h1-5,13,15-16H,6-12H2/t15?,16-/m0/s1.
What are the key properties of (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone?
(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone has a molecular weight of 390.47 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-phenyl-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 52996944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).