2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

C16H26N6O3S2 — CID 31502049

IUPAC2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nnnn1C1CCCC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H26N6O3S2/c23-15(11-26-16-17-18-19-22(16)13-3-1-2-4-13)21-8-6-20(7-9-21)14-5-10-27(24,25)12-14/h13-14H,1-12H2/t14-/m0/s1
InChIKeyHLWCUIRDECJBOK-AWEZNQCLSA-N
MW414.56 g/mol
LogP0.21
Rot. Bonds5

About 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone

2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (PubChem CID 31502049) has the molecular formula C16H26N6O3S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
PubChem CID31502049
Molecular FormulaC16H26N6O3S2
Molecular Weight414.56 g/mol
Exact Mass414.15
IUPAC Name2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
SMILESO=C(CSc1nnnn1C1CCCC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C16H26N6O3S2/c23-15(11-26-16-17-18-19-22(16)13-3-1-2-4-13)21-8-6-20(7-9-21)14-5-10-27(24,25)12-14/h13-14H,1-12H2/t14-/m0/s1
InChIKeyHLWCUIRDECJBOK-AWEZNQCLSA-N
XLogP0.21
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]piperidin-4-one
CID 43426130
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylethanone
CID 3228976
1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 30282295
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648255
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 649176
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 9204575
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24648248
2-(4-chlorophenyl)sulfanyl-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 24657146
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 18277998
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 41461433
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 27094625
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-cyclopropylethanone
CID 63902701

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone (CID 31502049) is 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is O=C(CSc1nnnn1C1CCCC1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
The InChIKey is HLWCUIRDECJBOK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26N6O3S2/c23-15(11-26-16-17-18-19-22(16)13-3-1-2-4-13)21-8-6-20(7-9-21)14-5-10-27(24,25)12-14/h13-14H,1-12H2/t14-/m0/s1.
What are the key properties of 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone?
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone has a molecular weight of 414.56 g/mol, XLogP of 0.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 31502049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).