[(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate

C18H27N2O5PS — CID 24841781

IUPAC[(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate
SMILESCCOP(=S)(OCC)Oc1ccc(/C(C)=N\OC(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H27N2O5PS/c1-4-22-26(27,23-5-2)25-17-11-9-16(10-12-17)15(3)19-24-18(21)20-13-7-6-8-14-20/h9-12H,4-8,13-14H2,1-3H3/b19-15-
InChIKeyBUTLHDDIWVDBKF-CYVLTUHYSA-N
MW414.46 g/mol
LogP4.71
Rot. Bonds8

About [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate

[(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate (PubChem CID 24841781) has the molecular formula C18H27N2O5PS and a molecular weight of 414.46 g/mol. Its IUPAC name is [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate
PubChem CID24841781
Molecular FormulaC18H27N2O5PS
Molecular Weight414.46 g/mol
Exact Mass414.14
IUPAC Name[(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate
SMILESCCOP(=S)(OCC)Oc1ccc(/C(C)=N\OC(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H27N2O5PS/c1-4-22-26(27,23-5-2)25-17-11-9-16(10-12-17)15(3)19-24-18(21)20-13-7-6-8-14-20/h9-12H,4-8,13-14H2,1-3H3/b19-15-
InChIKeyBUTLHDDIWVDBKF-CYVLTUHYSA-N
XLogP4.71
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4-butoxycarbonylphenyl) piperidine-1-carboxylate
CID 13371959
[4-(azepane-1-carbonyl)phenyl] propanoate
CID 2994774
[(E)-1-(4-piperidin-1-ylphenyl)ethylideneamino] dodecanoate
CID 10250414
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
ethyl azacycloundecane-1-carboxylate
CID 67670496
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
[(E)-[1-[4-[4-[(2E)-2-(methylcarbamoyloxyimino)butanoyl]phenyl]sulfanylphenyl]-1-oxobutan-2-ylidene]amino] piperidine-1-carboxylate
CID 155208028
ethyl 4-(4-phenoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808983
4-[2-(azocan-1-yl)-2-oxoethoxy]benzamide
CID 8566237
(4-fluorophenyl) piperidine-1-carboxylate
CID 895621
N'-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]oxamide
CID 9120802
[(Z)-[cyano-(3-phenoxyphenyl)methylidene]amino] piperidine-1-carboxylate
CID 10360432

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate?
The IUPAC name of [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate (CID 24841781) is [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate.
What is the SMILES notation for [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate?
The canonical SMILES for [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate is CCOP(=S)(OCC)Oc1ccc(/C(C)=N\OC(=O)N2CCCCC2)cc1.
What is the InChIKey of [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate?
The InChIKey is BUTLHDDIWVDBKF-CYVLTUHYSA-N. The full InChI is InChI=1S/C18H27N2O5PS/c1-4-22-26(27,23-5-2)25-17-11-9-16(10-12-17)15(3)19-24-18(21)20-13-7-6-8-14-20/h9-12H,4-8,13-14H2,1-3H3/b19-15-.
What are the key properties of [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate?
[(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-diethoxyphosphinothioyloxyphenyl)ethylideneamino] piperidine-1-carboxylate is sourced from PubChem (CID 24841781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).