2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide

C22H33FN4OS — CID 42843543

IUPAC2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C(C1CCCC1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H33FN4OS/c1-16(2)15-24-21(28)20(17-5-3-4-6-17)26-11-13-27(14-12-26)22(29)25-19-9-7-18(23)8-10-19/h7-10,16-17,20H,3-6,11-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyGFUKEGRYTPMAMY-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.47
Rot. Bonds6

About 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide

2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 42843543) has the molecular formula C22H33FN4OS and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
PubChem CID42843543
Molecular FormulaC22H33FN4OS
Molecular Weight420.60 g/mol
Exact Mass420.24
IUPAC Name2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C(C1CCCC1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H33FN4OS/c1-16(2)15-24-21(28)20(17-5-3-4-6-17)26-11-13-27(14-12-26)22(29)25-19-9-7-18(23)8-10-19/h7-10,16-17,20H,3-6,11-15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyGFUKEGRYTPMAMY-UHFFFAOYSA-N
XLogP3.47
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-cyclopentyl-2-[[(2R)-2-methylbutyl]amino]-2-oxoethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 93221291
4-[(1S)-1-cyclopentyl-2-oxo-2-(propan-2-ylamino)ethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 93221214
2-cyclopentyl-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24719909
2-cyclopentyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 46024216
(2R)-2-(4-benzoylpiperazin-1-yl)-2-cyclopentyl-N-(4-fluorophenyl)acetamide
CID 93221614
2-cyclopentyl-N-(2-methylpropyl)-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetamide
CID 46024214
4-[1-cyclopentyl-2-oxo-2-(pyridin-2-ylmethylamino)ethyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 46027247
2-cyclopentyl-N-(4-fluorophenyl)-2-[4-(4-methoxybenzoyl)piperazin-1-yl]acetamide
CID 46027386
(2S)-2-cyclopentyl-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(2-piperidin-1-ylethyl)acetamide
CID 93210274
(2R)-2-cyclopentyl-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 93222019
(2S)-2-cyclopentyl-2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-[(2R)-2-methylbutyl]acetamide
CID 93209974
2-cyclopentyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]-N-(2-methylbutyl)acetamide
CID 46024494

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (CID 42843543) is 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)C(C1CCCC1)N1CCN(C(=S)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is GFUKEGRYTPMAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN4OS/c1-16(2)15-24-21(28)20(17-5-3-4-6-17)26-11-13-27(14-12-26)22(29)25-19-9-7-18(23)8-10-19/h7-10,16-17,20H,3-6,11-15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?
2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 420.60 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 42843543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).