[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

C16H16N6O3S — CID 110385406

IUPAC[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2nn3c(C4CC4)nnc3s2)CC1
InChIInChI=1S/C16H16N6O3S/c23-14(11-2-1-9-25-11)20-5-7-21(8-6-20)15(24)13-19-22-12(10-3-4-10)17-18-16(22)26-13/h1-2,9-10H,3-8H2
InChIKeyLMXWUSGOBBJSBK-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.25
Rot. Bonds3

About [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 110385406) has the molecular formula C16H16N6O3S and a molecular weight of 372.41 g/mol. Its IUPAC name is [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID110385406
Molecular FormulaC16H16N6O3S
Molecular Weight372.41 g/mol
Exact Mass372.10
IUPAC Name[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2nn3c(C4CC4)nnc3s2)CC1
InChIInChI=1S/C16H16N6O3S/c23-14(11-2-1-9-25-11)20-5-7-21(8-6-20)15(24)13-19-22-12(10-3-4-10)17-18-16(22)26-13/h1-2,9-10H,3-8H2
InChIKeyLMXWUSGOBBJSBK-UHFFFAOYSA-N
XLogP1.25
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]furan-2-carboxamide
CID 110401210
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 7664699
[4-(2-cyclopropyl-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 110694360
[4-(4-benzyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 53192506
[4-(3-cyclopropyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 42852416
furan-2-yl(thiomorpholin-4-yl)methanone
CID 2804982
(2R)-2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 40810099
5-[1-(furan-2-carbonyl)piperidin-4-yl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46376420
azepan-1-yl(furan-2-yl)methanone
CID 5200992
(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-(furan-2-yl)methanone
CID 121020241
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 7342085
[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911129

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone (CID 110385406) is [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C(=O)c2nn3c(C4CC4)nnc3s2)CC1.
What is the InChIKey of [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is LMXWUSGOBBJSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S/c23-14(11-2-1-9-25-11)20-5-7-21(8-6-20)15(24)13-19-22-12(10-3-4-10)17-18-16(22)26-13/h1-2,9-10H,3-8H2.
What are the key properties of [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 372.41 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbonyl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 110385406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).