(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

C15H20N4O3S2 — CID 29088707

IUPAC(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(Cc3nc(-c4cccs4)no3)CC2)C1
InChIInChI=1S/C15H20N4O3S2/c20-24(21)9-3-12(11-24)19-6-4-18(5-7-19)10-14-16-15(17-22-14)13-2-1-8-23-13/h1-2,8,12H,3-7,9-11H2/t12-/m0/s1
InChIKeyJBUATTCVCJUWRM-LBPRGKRZSA-N
MW368.48 g/mol
LogP1.10
Rot. Bonds4

About (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 29088707) has the molecular formula C15H20N4O3S2 and a molecular weight of 368.48 g/mol. Its IUPAC name is (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID29088707
Molecular FormulaC15H20N4O3S2
Molecular Weight368.48 g/mol
Exact Mass368.10
IUPAC Name(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CC[C@H](N2CCN(Cc3nc(-c4cccs4)no3)CC2)C1
InChIInChI=1S/C15H20N4O3S2/c20-24(21)9-3-12(11-24)19-6-4-18(5-7-19)10-14-16-15(17-22-14)13-2-1-8-23-13/h1-2,8,12H,3-7,9-11H2/t12-/m0/s1
InChIKeyJBUATTCVCJUWRM-LBPRGKRZSA-N
XLogP1.10
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(1,1-dioxothiolan-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55462299
5-[[4-(piperidin-4-ylmethyl)piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 120847602
3-propan-2-yl-5-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 43048660
5-[[2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55627333
(S)-phenyl-[1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanol
CID 36669511
[3-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752607
piperidin-2-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839823
5-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 25377720
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797525
5-(1,4-diazepan-1-ylmethyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 43162484
N-propan-2-yl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928606
(1-aminocyclopentyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839827

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 29088707) is (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CC[C@H](N2CCN(Cc3nc(-c4cccs4)no3)CC2)C1.
What is the InChIKey of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is JBUATTCVCJUWRM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O3S2/c20-24(21)9-3-12(11-24)19-6-4-18(5-7-19)10-14-16-15(17-22-14)13-2-1-8-23-13/h1-2,8,12H,3-7,9-11H2/t12-/m0/s1.
What are the key properties of (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 368.48 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 29088707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).