2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide

C27H32ClN5O5 — CID 94859730

IUPAC2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl
InChIInChI=1S/C27H32ClN5O5/c1-18-2-4-20(13-21(18)28)30-25(34)14-22-27(36)29-6-7-33(22)26(35)16-32-10-8-31(9-11-32)15-19-3-5-23-24(12-19)38-17-37-23/h2-5,12-13,22H,6-11,14-17H2,1H3,(H,29,36)(H,30,34)/t22-/m0/s1
InChIKeyBHQHXVHXQRJSCC-QFIPXVFZSA-N
MW542.04 g/mol
LogP1.85
Rot. Bonds7

About 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide

2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide (PubChem CID 94859730) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
PubChem CID94859730
Molecular FormulaC27H32ClN5O5
Molecular Weight542.04 g/mol
Exact Mass541.21
IUPAC Name2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl
InChIInChI=1S/C27H32ClN5O5/c1-18-2-4-20(13-21(18)28)30-25(34)14-22-27(36)29-6-7-33(22)26(35)16-32-10-8-31(9-11-32)15-19-3-5-23-24(12-19)38-17-37-23/h2-5,12-13,22H,6-11,14-17H2,1H3,(H,29,36)(H,30,34)/t22-/m0/s1
InChIKeyBHQHXVHXQRJSCC-QFIPXVFZSA-N
XLogP1.85
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide with MolForge

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Related Compounds

2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-chlorophenyl)acetamide
CID 43854529
2-[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 43832374
2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide
CID 94859741
2-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 16653918
2-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628875
2-[(2S)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(3-methylphenyl)acetamide
CID 28628872
2-[1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 17036604
ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29161100
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 16653833
N-(4-chlorophenyl)-2-[(2S)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29111514
N-(4-fluorophenyl)-2-[(2R)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29044636

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide (CID 94859730) is 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl.
What is the InChIKey of 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
The InChIKey is BHQHXVHXQRJSCC-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-18-2-4-20(13-21(18)28)30-25(34)14-22-27(36)29-6-7-33(22)26(35)16-32-10-8-31(9-11-32)15-19-3-5-23-24(12-19)38-17-37-23/h2-5,12-13,22H,6-11,14-17H2,1H3,(H,29,36)(H,30,34)/t22-/m0/s1.
What are the key properties of 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide?
2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide has a molecular weight of 542.04 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide is sourced from PubChem (CID 94859730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).