1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid

C22H27N5O3S — CID 173464946

IUPAC1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
SMILESC/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C22H27N5O3S/c1-13(23-24-22(31)27-10-8-15(9-11-27)21(29)30)18-20(28)19(26(2)25-18)17-7-6-14-4-3-5-16(14)12-17/h6-7,12,15,28H,3-5,8-11H2,1-2H3,(H,24,31)(H,29,30)/b23-13+
InChIKeyBGBZIWKCBZWVEW-YDZHTSKRSA-N
MW441.56 g/mol
LogP2.68
Rot. Bonds4

About 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid

1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (PubChem CID 173464946) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
PubChem CID173464946
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid
SMILESC/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C22H27N5O3S/c1-13(23-24-22(31)27-10-8-15(9-11-27)21(29)30)18-20(28)19(26(2)25-18)17-7-6-14-4-3-5-16(14)12-17/h6-7,12,15,28H,3-5,8-11H2,1-2H3,(H,24,31)(H,29,30)/b23-13+
InChIKeyBGBZIWKCBZWVEW-YDZHTSKRSA-N
XLogP2.68
TPSA102.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid (CID 173464946) is 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is C/C(=N\NC(=S)N1CCC(C(=O)O)CC1)c1nn(C)c(-c2ccc3c(c2)CCC3)c1O.
What is the InChIKey of 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
The InChIKey is BGBZIWKCBZWVEW-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-13(23-24-22(31)27-10-8-15(9-11-27)21(29)30)18-20(28)19(26(2)25-18)17-7-6-14-4-3-5-16(14)12-17/h6-7,12,15,28H,3-5,8-11H2,1-2H3,(H,24,31)(H,29,30)/b23-13+.
What are the key properties of 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid?
1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid has a molecular weight of 441.56 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-1-[5-(2,3-dihydro-1H-inden-5-yl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 173464946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).