(3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide

C22H33N5O4 — CID 92900237

IUPAC(3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
SMILESCCCNC(=O)Nc1ccc(NC(=O)N2CCC[C@H](C(=O)NC[C@@H]3CCCO3)C2)cc1
InChIInChI=1S/C22H33N5O4/c1-2-11-23-21(29)25-17-7-9-18(10-8-17)26-22(30)27-12-3-5-16(15-27)20(28)24-14-19-6-4-13-31-19/h7-10,16,19H,2-6,11-15H2,1H3,(H,24,28)(H,26,30)(H2,23,25,29)/t16-,19-/m0/s1
InChIKeyIPYXKWOPOOMMLW-LPHOPBHVSA-N
MW431.54 g/mol
LogP2.76
Rot. Bonds7

About (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide

(3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide (PubChem CID 92900237) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
PubChem CID92900237
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name(3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
SMILESCCCNC(=O)Nc1ccc(NC(=O)N2CCC[C@H](C(=O)NC[C@@H]3CCCO3)C2)cc1
InChIInChI=1S/C22H33N5O4/c1-2-11-23-21(29)25-17-7-9-18(10-8-17)26-22(30)27-12-3-5-16(15-27)20(28)24-14-19-6-4-13-31-19/h7-10,16,19H,2-6,11-15H2,1H3,(H,24,28)(H,26,30)(H2,23,25,29)/t16-,19-/m0/s1
InChIKeyIPYXKWOPOOMMLW-LPHOPBHVSA-N
XLogP2.76
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-N-cyclohexyl-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900292
(3R)-3-N-[(2S)-butan-2-yl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 95116187
(3R)-3-N-butyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900294
3-N-ethyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 50846126
1-(4-fluorobenzoyl)-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 18154535
(3R)-3-N-ethyl-1-N-[4-[(4-ethylphenyl)carbamoylamino]phenyl]piperidine-1,3-dicarboxamide
CID 95116259
(3R)-1-(furan-2-carbonyl)-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 34750702
(3R)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748940
(3S)-1-methyl-N-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxamide
CID 124748941
methyl N-[4-[(3R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylphenyl]carbamate
CID 6551868
1-[4-(propanoylamino)benzoyl]-N-propylpiperidine-3-carboxamide
CID 46384498
(3R)-1-[4-(propanoylamino)benzoyl]-N-propylpiperidine-3-carboxamide
CID 92729051

Frequently Asked Questions

What is the IUPAC name of (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The IUPAC name of (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide (CID 92900237) is (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide.
What is the SMILES notation for (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The canonical SMILES for (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide is CCCNC(=O)Nc1ccc(NC(=O)N2CCC[C@H](C(=O)NC[C@@H]3CCCO3)C2)cc1.
What is the InChIKey of (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
The InChIKey is IPYXKWOPOOMMLW-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-2-11-23-21(29)25-17-7-9-18(10-8-17)26-22(30)27-12-3-5-16(15-27)20(28)24-14-19-6-4-13-31-19/h7-10,16,19H,2-6,11-15H2,1H3,(H,24,28)(H,26,30)(H2,23,25,29)/t16-,19-/m0/s1.
What are the key properties of (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide?
(3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide has a molecular weight of 431.54 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-N-[[(2S)-oxolan-2-yl]methyl]-1-N-[4-(propylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide is sourced from PubChem (CID 92900237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).