cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate

C25H29ClN2O3S — CID 156741579

IUPACcyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
SMILESCC/C(=C\C(=N\C)OC1CC1)c1csc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)c1
InChIInChI=1S/C25H29ClN2O3S/c1-3-16(14-24(27-2)31-20-5-6-20)18-13-23(32-15-18)21-7-4-17(12-22(21)26)25(30)28-10-8-19(29)9-11-28/h4,7,12-15,19-20,29H,3,5-6,8-11H2,1-2H3/b16-14+,27-24-
InChIKeyVNRLKUYWVDXYLH-AQNRQPEUSA-N
MW473.04 g/mol
LogP5.67
Rot. Bonds6

About cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate

cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (PubChem CID 156741579) has the molecular formula C25H29ClN2O3S and a molecular weight of 473.04 g/mol. Its IUPAC name is cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.

Molecular Properties

Compound Namecyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
PubChem CID156741579
Molecular FormulaC25H29ClN2O3S
Molecular Weight473.04 g/mol
Exact Mass472.16
IUPAC Namecyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate
SMILESCC/C(=C\C(=N\C)OC1CC1)c1csc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)c1
InChIInChI=1S/C25H29ClN2O3S/c1-3-16(14-24(27-2)31-20-5-6-20)18-13-23(32-15-18)21-7-4-17(12-22(21)26)25(30)28-10-8-19(29)9-11-28/h4,7,12-15,19-20,29H,3,5-6,8-11H2,1-2H3/b16-14+,27-24-
InChIKeyVNRLKUYWVDXYLH-AQNRQPEUSA-N
XLogP5.67
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.04
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The IUPAC name of cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate (CID 156741579) is cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate.
What is the SMILES notation for cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The canonical SMILES for cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is CC/C(=C\C(=N\C)OC1CC1)c1csc(-c2ccc(C(=O)N3CCC(O)CC3)cc2Cl)c1.
What is the InChIKey of cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
The InChIKey is VNRLKUYWVDXYLH-AQNRQPEUSA-N. The full InChI is InChI=1S/C25H29ClN2O3S/c1-3-16(14-24(27-2)31-20-5-6-20)18-13-23(32-15-18)21-7-4-17(12-22(21)26)25(30)28-10-8-19(29)9-11-28/h4,7,12-15,19-20,29H,3,5-6,8-11H2,1-2H3/b16-14+,27-24-.
What are the key properties of cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate?
cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate has a molecular weight of 473.04 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (E)-3-[5-[2-chloro-4-(4-hydroxypiperidine-1-carbonyl)phenyl]thiophen-3-yl]-N-methylpent-2-enimidate is sourced from PubChem (CID 156741579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).