ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

C30H34N6O3S — CID 137249674

IUPACethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N/[H])N(C(=O)c2cccs2)C2CCN(CC(O)c3ccccc3)CC2)c1
InChIInChI=1S/C30H34N6O3S/c1-21(31)39-29(33)23-9-5-10-24(19-23)34-15-12-28(32)36(30(38)27-11-6-18-40-27)25-13-16-35(17-14-25)20-26(37)22-7-3-2-4-8-22/h2-12,15,18-19,25-26,31-34,37H,13-14,16-17,20H2,1H3/b15-12-,31-21+,32-28+,33-29-
InChIKeyGBBRHEACQGEEGD-DPTTWTCGSA-N
MW558.71 g/mol
LogP5.33
Rot. Bonds9

About ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate

ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (PubChem CID 137249674) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.

Molecular Properties

Compound Nameethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
PubChem CID137249674
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Nameethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate
SMILES[H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N/[H])N(C(=O)c2cccs2)C2CCN(CC(O)c3ccccc3)CC2)c1
InChIInChI=1S/C30H34N6O3S/c1-21(31)39-29(33)23-9-5-10-24(19-23)34-15-12-28(32)36(30(38)27-11-6-18-40-27)25-13-16-35(17-14-25)20-26(37)22-7-3-2-4-8-22/h2-12,15,18-19,25-26,31-34,37H,13-14,16-17,20H2,1H3/b15-12-,31-21+,32-28+,33-29-
InChIKeyGBBRHEACQGEEGD-DPTTWTCGSA-N
XLogP5.33
TPSA136.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The IUPAC name of ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate (CID 137249674) is ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate.
What is the SMILES notation for ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The canonical SMILES for ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1cccc(N/C=C\C(=N/[H])N(C(=O)c2cccs2)C2CCN(CC(O)c3ccccc3)CC2)c1.
What is the InChIKey of ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
The InChIKey is GBBRHEACQGEEGD-DPTTWTCGSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-21(31)39-29(33)23-9-5-10-24(19-23)34-15-12-28(32)36(30(38)27-11-6-18-40-27)25-13-16-35(17-14-25)20-26(37)22-7-3-2-4-8-22/h2-12,15,18-19,25-26,31-34,37H,13-14,16-17,20H2,1H3/b15-12-,31-21+,32-28+,33-29-.
What are the key properties of ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate?
ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate has a molecular weight of 558.71 g/mol, XLogP of 5.33, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 3-[[(Z)-3-[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-(thiophene-2-carbonyl)amino]-3-iminoprop-1-enyl]amino]benzenecarboximidate is sourced from PubChem (CID 137249674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).