2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone

C21H25N5O2S2 — CID 24574047

IUPAC2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
SMILESCC(c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccco3)s2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-16(17-6-3-2-4-7-17)25-9-11-26(12-10-25)19(27)15-29-21-24-23-20(30-21)22-14-18-8-5-13-28-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,23)
InChIKeyNGYZFFUIDMXGQA-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.74
Rot. Bonds8

About 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone

2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone (PubChem CID 24574047) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
PubChem CID24574047
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone
SMILESCC(c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccco3)s2)CC1
InChIInChI=1S/C21H25N5O2S2/c1-16(17-6-3-2-4-7-17)25-9-11-26(12-10-25)19(27)15-29-21-24-23-20(30-21)22-14-18-8-5-13-28-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,23)
InChIKeyNGYZFFUIDMXGQA-UHFFFAOYSA-N
XLogP3.74
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-[(1S)-1-phenylethyl]piperazin-1-yl]ethanone
CID 30037209
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 8541964
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 8541815
5-benzhydrylsulfanyl-N-(furan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 26027408
2-[[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-propan-2-ylacetamide
CID 8542146
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylethanol
CID 110879521
1-(azepan-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 17453898
N'-[2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 40674283
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(3-methyl-1-benzothiophen-2-yl)ethanone
CID 9380568
1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46625957
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 25398993
N-benzyl-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 51280035

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone (CID 24574047) is 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone is CC(c1ccccc1)N1CCN(C(=O)CSc2nnc(NCc3ccco3)s2)CC1.
What is the InChIKey of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?
The InChIKey is NGYZFFUIDMXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-16(17-6-3-2-4-7-17)25-9-11-26(12-10-25)19(27)15-29-21-24-23-20(30-21)22-14-18-8-5-13-28-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,23).
What are the key properties of 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone?
2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone has a molecular weight of 443.60 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-[4-(1-phenylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24574047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).