(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide

C20H25ClN4O2S — CID 35261539

IUPAC(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-14(19(26)23-20(27)22-2)25-11-9-24(10-12-25)13-15-7-8-18(28-15)16-5-3-4-6-17(16)21/h3-8,14H,9-13H2,1-2H3,(H2,22,23,26,27)/t14-/m0/s1
InChIKeyHZXIDJPSKBDFOC-AWEZNQCLSA-N
MW420.97 g/mol
LogP3.03
Rot. Bonds5

About (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide

(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide (PubChem CID 35261539) has the molecular formula C20H25ClN4O2S and a molecular weight of 420.97 g/mol. Its IUPAC name is (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
PubChem CID35261539
Molecular FormulaC20H25ClN4O2S
Molecular Weight420.97 g/mol
Exact Mass420.14
IUPAC Name(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@H](C)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1
InChIInChI=1S/C20H25ClN4O2S/c1-14(19(26)23-20(27)22-2)25-11-9-24(10-12-25)13-15-7-8-18(28-15)16-5-3-4-6-17(16)21/h3-8,14H,9-13H2,1-2H3,(H2,22,23,26,27)/t14-/m0/s1
InChIKeyHZXIDJPSKBDFOC-AWEZNQCLSA-N
XLogP3.03
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.97
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(4-benzylpiperazin-1-yl)-N-(methylcarbamoyl)propanamide
CID 8902343
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(2S)-N-(methylcarbamoyl)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanamide
CID 9300430
(2R)-N-(2-chlorophenyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]propanamide
CID 30725312
1-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-3-propan-2-yloxypropan-2-ol
CID 112814982
(2S)-N-(methylcarbamoyl)-2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]propanamide
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(2R)-2-[4-[[5-(2-fluorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanamide
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1-[2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3-(furan-2-ylmethyl)urea
CID 52710551
(2R)-N-(methylcarbamoyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 2447593
1-[[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]methyl]-3-methylimidazolidine-2,4,5-trione
CID 39998635
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 84986849
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)-2-phenylacetamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide (CID 35261539) is (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@H](C)N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1.
What is the InChIKey of (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
The InChIKey is HZXIDJPSKBDFOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25ClN4O2S/c1-14(19(26)23-20(27)22-2)25-11-9-24(10-12-25)13-15-7-8-18(28-15)16-5-3-4-6-17(16)21/h3-8,14H,9-13H2,1-2H3,(H2,22,23,26,27)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide?
(2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide has a molecular weight of 420.97 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[5-(2-chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 35261539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).