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

C18H18N6O3S — CID 2336321

IUPAC1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H18N6O3S/c25-16(13-28-18-19-20-21-24(18)14-5-2-1-3-6-14)22-8-10-23(11-9-22)17(26)15-7-4-12-27-15/h1-7,12H,8-11,13H2
InChIKeyVITMVPOWPBBRPC-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.33
Rot. Bonds5

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

1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (PubChem CID 2336321) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
PubChem CID2336321
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
SMILESO=C(CSc1nnnn1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C18H18N6O3S/c25-16(13-28-18-19-20-21-24(18)14-5-2-1-3-6-14)22-8-10-23(11-9-22)17(26)15-7-4-12-27-15/h1-7,12H,8-11,13H2
InChIKeyVITMVPOWPBBRPC-UHFFFAOYSA-N
XLogP1.33
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2-Furylcarbonyl)piperazinyl]-2-(1-methyl(1,2,3,4-tetraazol-5-ylthio))eth an-1-one
CID 1081022
2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 1081029
1-(Furan-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2336427
Furan-2-carboxylic acid {3-[2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 646208
N-[5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 651254
Furan-2-carboxylic acid {3-[2-(1-cyclopentyl-1H-tetrazol-5-ylsulfanyl)-acetylamino]-phenyl}-amide
CID 654638
N-Furan-2-ylmethyl-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 673910
4-({[5-(2-furyl)-4-phenyl-4H-1,2,4-triazol-3-yl]thio}acetyl)morpholine
CID 1071837
2-{5-[(4-Fluoro-phenylamino)-methyl]-4-furan-2-ylmethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-1-morpholin-4-yl-ethanone
CID 1154963
2-[1-(3,4-Dimethoxyphenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 1175640
N-{[4-allyl-5-({2-[(3-fluorophenyl)amino]-2-oxoethyl}thio)-4H-1,2,4-triazol-3-yl]methyl}-2-furamide
CID 1262218
1-({[5-(2-furyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)-4-phenylpiperazine
CID 1295789

Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The IUPAC name of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone (CID 2336321) is 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone is O=C(CSc1nnnn1-c1ccccc1)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
The InChIKey is VITMVPOWPBBRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c25-16(13-28-18-19-20-21-24(18)14-5-2-1-3-6-14)22-8-10-23(11-9-22)17(26)15-7-4-12-27-15/h1-7,12H,8-11,13H2.
What are the key properties of 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone?
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone has a molecular weight of 398.45 g/mol, XLogP of 1.33, 5 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-phenyltetrazol-5-yl)sulfanylethanone is sourced from PubChem (CID 2336321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).