cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid

C20H33N3O3P2S — CID 134422866

IUPACcyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid
SMILESCP(NCCN1CCC(CNC(=O)c2ccc(S(C)=O)cc2)CC1)P(O)C1CC1
InChIInChI=1S/C20H33N3O3P2S/c1-27(28(25)18-5-6-18)22-11-14-23-12-9-16(10-13-23)15-21-20(24)17-3-7-19(8-4-17)29(2)26/h3-4,7-8,16,18,22,25H,5-6,9-15H2,1-2H3,(H,21,24)
InChIKeyBFCIAPSTEXCFIL-UHFFFAOYSA-N
MW457.52 g/mol
LogP2.95
Rot. Bonds10

About cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid

cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid (PubChem CID 134422866) has the molecular formula C20H33N3O3P2S and a molecular weight of 457.52 g/mol. Its IUPAC name is cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid.

Molecular Properties

Compound Namecyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid
PubChem CID134422866
Molecular FormulaC20H33N3O3P2S
Molecular Weight457.52 g/mol
Exact Mass457.17
IUPAC Namecyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid
SMILESCP(NCCN1CCC(CNC(=O)c2ccc(S(C)=O)cc2)CC1)P(O)C1CC1
InChIInChI=1S/C20H33N3O3P2S/c1-27(28(25)18-5-6-18)22-11-14-23-12-9-16(10-13-23)15-21-20(24)17-3-7-19(8-4-17)29(2)26/h3-4,7-8,16,18,22,25H,5-6,9-15H2,1-2H3,(H,21,24)
InChIKeyBFCIAPSTEXCFIL-UHFFFAOYSA-N
XLogP2.95
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895498
4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895556
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
N-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-4-methylsulfinylbenzamide
CID 167951747
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 95238744
4-ethoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895373
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 71880041
4-methoxy-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 16895310
4-[[[4-(2-hydroxypropan-2-yl)benzoyl]amino]methyl]piperidine-1-carboxylic acid
CID 90981749
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
N-[[1-[2-(3-methylpyrazol-1-yl)ethyl]piperidin-4-yl]methyl]benzamide
CID 131907713
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
CID 54926955

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid?
The IUPAC name of cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid (CID 134422866) is cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid.
What is the SMILES notation for cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid?
The canonical SMILES for cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid is CP(NCCN1CCC(CNC(=O)c2ccc(S(C)=O)cc2)CC1)P(O)C1CC1.
What is the InChIKey of cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid?
The InChIKey is BFCIAPSTEXCFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3P2S/c1-27(28(25)18-5-6-18)22-11-14-23-12-9-16(10-13-23)15-21-20(24)17-3-7-19(8-4-17)29(2)26/h3-4,7-8,16,18,22,25H,5-6,9-15H2,1-2H3,(H,21,24).
What are the key properties of cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid?
cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid has a molecular weight of 457.52 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[methyl-[2-[4-[[(4-methylsulfinylbenzoyl)amino]methyl]piperidin-1-yl]ethylamino]phosphanyl]phosphinous acid is sourced from PubChem (CID 134422866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).