N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide

C22H28N4O2S — CID 45190319

IUPACN-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
SMILESCc1ncsc1CCCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
InChIInChI=1S/C22H28N4O2S/c1-17-20(29-16-25-17)10-5-11-23-21(27)15-19-22(28)24-12-14-26(19)13-6-9-18-7-3-2-4-8-18/h2-4,6-9,16,19H,5,10-15H2,1H3,(H,23,27)(H,24,28)/b9-6+
InChIKeyBFEFJCAHOVCQNF-RMKNXTFCSA-N
MW412.56 g/mol
LogP2.40
Rot. Bonds9

About N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide

N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide (PubChem CID 45190319) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
PubChem CID45190319
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC NameN-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
SMILESCc1ncsc1CCCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1
InChIInChI=1S/C22H28N4O2S/c1-17-20(29-16-25-17)10-5-11-23-21(27)15-19-22(28)24-12-14-26(19)13-6-9-18-7-3-2-4-8-18/h2-4,6-9,16,19H,5,10-15H2,1H3,(H,23,27)(H,24,28)/b9-6+
InChIKeyBFEFJCAHOVCQNF-RMKNXTFCSA-N
XLogP2.40
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 42457515
2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]-N-(3-pyridin-3-ylpropyl)acetamide
CID 45243840
N-[2-(methylamino)-2-oxoethyl]-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 95721162
N-[2-(1H-indol-3-yl)ethyl]-2-[(2S)-3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 42117477
2-[(2R)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 42189085
N-(2-hydroxyethyl)-N-methyl-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide
CID 56901443
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45174392
(3S)-3-[2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethyl]-4-[(E)-3-phenylprop-2-enyl]piperazin-2-one
CID 25457178
methyl 2-[(2S)-1-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetate
CID 129393431
N-(3-indazol-1-ylpropyl)-2-[1-(3-methylbut-2-enyl)-3-oxopiperazin-2-yl]acetamide
CID 45184719
N-[(5-methylpyrazin-2-yl)methyl]-2-[(2S)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
CID 42245676
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45224138

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide?
The IUPAC name of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide (CID 45190319) is N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide?
The canonical SMILES for N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide is Cc1ncsc1CCCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1.
What is the InChIKey of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide?
The InChIKey is BFEFJCAHOVCQNF-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-17-20(29-16-25-17)10-5-11-23-21(27)15-19-22(28)24-12-14-26(19)13-6-9-18-7-3-2-4-8-18/h2-4,6-9,16,19H,5,10-15H2,1H3,(H,23,27)(H,24,28)/b9-6+.
What are the key properties of N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide?
N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide has a molecular weight of 412.56 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-2-[3-oxo-1-[(E)-3-phenylprop-2-enyl]piperazin-2-yl]acetamide is sourced from PubChem (CID 45190319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).