oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide

C26H28N4O10S — CID 70000190

IUPACoxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide
SMILESO=C(NCCN1CCC(=C2c3sccc3CCn3ccnc32)CC1)c1ccoc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C22H24N4O2S.2C2H2O4/c27-22(18-4-13-28-15-18)24-6-11-25-8-1-16(2-9-25)19-20-17(5-14-29-20)3-10-26-12-7-23-21(19)26;2*3-1(4)2(5)6/h4-5,7,12-15H,1-3,6,8-11H2,(H,24,27);2*(H,3,4)(H,5,6)
InChIKeyUUQIPNVVRJVGBW-UHFFFAOYSA-N
MW588.60 g/mol
LogP1.73
Rot. Bonds4

About oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide

oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide (PubChem CID 70000190) has the molecular formula C26H28N4O10S and a molecular weight of 588.60 g/mol. Its IUPAC name is oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide.

Molecular Properties

Compound Nameoxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide
PubChem CID70000190
Molecular FormulaC26H28N4O10S
Molecular Weight588.60 g/mol
Exact Mass588.15
IUPAC Nameoxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide
SMILESO=C(NCCN1CCC(=C2c3sccc3CCn3ccnc32)CC1)c1ccoc1.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C22H24N4O2S.2C2H2O4/c27-22(18-4-13-28-15-18)24-6-11-25-8-1-16(2-9-25)19-20-17(5-14-29-20)3-10-26-12-7-23-21(19)26;2*3-1(4)2(5)6/h4-5,7,12-15H,1-3,6,8-11H2,(H,24,27);2*(H,3,4)(H,5,6)
InChIKeyUUQIPNVVRJVGBW-UHFFFAOYSA-N
XLogP1.73
TPSA212.50 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 51.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]furan-3-carboxamide
CID 47368373
2-[2-[4-(5,6-dihydroimidazo[2,1-b][3]benzazepin-11-ylidene)piperidin-1-yl]ethylamino]-1H-pyrimidin-6-one
CID 19371588
N-(2-morpholin-4-ylethyl)-2-thiophen-2-ylpyridine-4-carboxamide
CID 53119696
N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-yl)furan-3-carboxamide
CID 86771954
N-[2-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]ethyl]furan-3-carboxamide;oxalic acid
CID 131716500
N-[2-(1H-imidazol-2-yl)ethyl]furan-3-carboxamide
CID 115620204
N-[2-(2-oxoazepan-1-yl)ethyl]furan-3-carboxamide
CID 39514014
2-(aminomethyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-4-carboxamide
CID 114325905
N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]furan-3-carboxamide
CID 39987542
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
2-methoxy-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 84580344
4-(2-methylbutan-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 144530451

Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide?
The IUPAC name of oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide (CID 70000190) is oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide.
What is the SMILES notation for oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide?
The canonical SMILES for oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide is O=C(NCCN1CCC(=C2c3sccc3CCn3ccnc32)CC1)c1ccoc1.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide?
The InChIKey is UUQIPNVVRJVGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S.2C2H2O4/c27-22(18-4-13-28-15-18)24-6-11-25-8-1-16(2-9-25)19-20-17(5-14-29-20)3-10-26-12-7-23-21(19)26;2*3-1(4)2(5)6/h4-5,7,12-15H,1-3,6,8-11H2,(H,24,27);2*(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide?
oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide has a molecular weight of 588.60 g/mol, XLogP of 1.73, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-[2-[4-(13-thia-4,7-diazatricyclo[8.3.0.03,7]trideca-1(10),3,5,11-tetraen-2-ylidene)piperidin-1-yl]ethyl]furan-3-carboxamide is sourced from PubChem (CID 70000190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).