ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)

C40H46N8O5S2 — CID 146121027

IUPACethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)
SMILESCCO.N#Cc1nc(-c2cccs2)oc1NCC(c1ccco1)N1CCCCC1.N#Cc1nc(-c2cccs2)oc1NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/2C19H20N4O2S.C2H6O/c2*20-12-14-18(25-19(22-14)17-7-5-11-26-17)21-13-15(16-6-4-10-24-16)23-8-2-1-3-9-23;1-2-3/h2*4-7,10-11,15,21H,1-3,8-9,13H2;3H,2H2,1H3
InChIKeySCIZEZNIHDGMAF-UHFFFAOYSA-N
MW782.99 g/mol
LogP9.01
Rot. Bonds12

About ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)

ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile) (PubChem CID 146121027) has the molecular formula C40H46N8O5S2 and a molecular weight of 782.99 g/mol. Its IUPAC name is ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile).

Molecular Properties

Compound Nameethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)
PubChem CID146121027
Molecular FormulaC40H46N8O5S2
Molecular Weight782.99 g/mol
Exact Mass782.30
IUPAC Nameethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)
SMILESCCO.N#Cc1nc(-c2cccs2)oc1NCC(c1ccco1)N1CCCCC1.N#Cc1nc(-c2cccs2)oc1NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/2C19H20N4O2S.C2H6O/c2*20-12-14-18(25-19(22-14)17-7-5-11-26-17)21-13-15(16-6-4-10-24-16)23-8-2-1-3-9-23;1-2-3/h2*4-7,10-11,15,21H,1-3,8-9,13H2;3H,2H2,1H3
InChIKeySCIZEZNIHDGMAF-UHFFFAOYSA-N
XLogP9.01
TPSA176.69 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 59.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

2-(4-chlorophenyl)-5-[[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35345526
2-tert-butyl-5-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 17013378
5-(ethylamino)-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 139582427
2-(furan-2-yl)-5-[[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 139582550
2-pyridin-3-yl-5-[[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51699426
5-[[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 35342553
5-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 34924769
5-[[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 34925081
5-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 43842791
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111007388
5-[(2-phenyl-2-piperidin-1-ylethyl)amino]-2-pyridin-3-yl-1,3-oxazole-4-carbonitrile
CID 46300372
5-pyrrolidin-1-yl-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 891606

Frequently Asked Questions

What is the IUPAC name of ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)?
The IUPAC name of ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile) (CID 146121027) is ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile).
What is the SMILES notation for ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)?
The canonical SMILES for ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile) is CCO.N#Cc1nc(-c2cccs2)oc1NCC(c1ccco1)N1CCCCC1.N#Cc1nc(-c2cccs2)oc1NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)?
The InChIKey is SCIZEZNIHDGMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H20N4O2S.C2H6O/c2*20-12-14-18(25-19(22-14)17-7-5-11-26-17)21-13-15(16-6-4-10-24-16)23-8-2-1-3-9-23;1-2-3/h2*4-7,10-11,15,21H,1-3,8-9,13H2;3H,2H2,1H3.
What are the key properties of ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile)?
ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile) has a molecular weight of 782.99 g/mol, XLogP of 9.01, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;bis(5-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile) is sourced from PubChem (CID 146121027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).