1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

C13H16N6O3S — CID 1081022

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C13H16N6O3S/c1-17-13(14-15-16-17)23-9-11(20)18-4-6-19(7-5-18)12(21)10-3-2-8-22-10/h2-3,8H,4-7,9H2,1H3
InChIKeyCIEDXXKJAJAOGW-UHFFFAOYSA-N
MW336.38 g/mol
LogP-0.12
Rot. Bonds4

About 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (PubChem CID 1081022) has the molecular formula C13H16N6O3S and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
PubChem CID1081022
Molecular FormulaC13H16N6O3S
Molecular Weight336.38 g/mol
Exact Mass336.10
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone
SMILESCn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C13H16N6O3S/c1-17-13(14-15-16-17)23-9-11(20)18-4-6-19(7-5-18)12(21)10-3-2-8-22-10/h2-3,8H,4-7,9H2,1H3
InChIKeyCIEDXXKJAJAOGW-UHFFFAOYSA-N
XLogP-0.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

{4-[1-(1-Cyclohexyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 24792460
N'-[2-(1-propyltetrazol-5-yl)sulfanylacetyl]furan-2-carbohydrazide
CID 1452258
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 650676
N-Furan-2-ylmethyl-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 655043
2-(1-Cyclohexyltetrazol-5-yl)sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 1440841
1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-(1-isopropyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452362
Furan-2-yl-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]methanone
CID 3210215
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-N-furan-2-ylmethyl-acetamide
CID 3212952
Furan-2-yl-(4-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-3-methyl-butyl}-piperazin-1-yl)-methanone
CID 6602626
Furan-2-yl-(4-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-pentyl}-piperazin-1-yl)-methanone
CID 6602648
{4-[1-(1-Cyclopentyl-1H-tetrazol-5-yl)-butyl]-piperazin-1-yl}-furan-2-yl-methanone
CID 6603459
[4-[1-(1-Tert-butyltetrazol-5-yl)butyl]piperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 16192649

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone (CID 1081022) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is Cn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
The InChIKey is CIEDXXKJAJAOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3S/c1-17-13(14-15-16-17)23-9-11(20)18-4-6-19(7-5-18)12(21)10-3-2-8-22-10/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone has a molecular weight of 336.38 g/mol, XLogP of -0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 1081022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).