2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

C21H30N4O2S2 — CID 96535726

IUPAC2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC[C@H]1CN(CC(=O)NCc2cccs2)CCN1CC(=O)NCc1cccs1
InChIInChI=1S/C21H30N4O2S2/c1-2-5-17-14-24(15-20(26)22-12-18-6-3-10-28-18)8-9-25(17)16-21(27)23-13-19-7-4-11-29-19/h3-4,6-7,10-11,17H,2,5,8-9,12-16H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyQOHVTFLMWBRZAP-KRWDZBQOSA-N
MW434.63 g/mol
LogP2.53
Rot. Bonds10

About 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 96535726) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID96535726
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC Name2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCC[C@H]1CN(CC(=O)NCc2cccs2)CCN1CC(=O)NCc1cccs1
InChIInChI=1S/C21H30N4O2S2/c1-2-5-17-14-24(15-20(26)22-12-18-6-3-10-28-18)8-9-25(17)16-21(27)23-13-19-7-4-11-29-19/h3-4,6-7,10-11,17H,2,5,8-9,12-16H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1
InChIKeyQOHVTFLMWBRZAP-KRWDZBQOSA-N
XLogP2.53
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 96535725
2-(3-methylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 65448842
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 27068240
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 78942399
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 62357149
2-[(2S)-2-propan-2-yl-2,5-dihydropyrrol-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 124756257
2-[2-(4-methylphenyl)pyrrolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 42946126
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-N-(thiophen-2-ylmethyl)acetamide;hydrochloride
CID 119927713
2-[(3R)-3-methyl-4-(1,3-thiazol-2-yl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 97186385
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9248959

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 96535726) is 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is CCC[C@H]1CN(CC(=O)NCc2cccs2)CCN1CC(=O)NCc1cccs1.
What is the InChIKey of 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is QOHVTFLMWBRZAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-2-5-17-14-24(15-20(26)22-12-18-6-3-10-28-18)8-9-25(17)16-21(27)23-13-19-7-4-11-29-19/h3-4,6-7,10-11,17H,2,5,8-9,12-16H2,1H3,(H,22,26)(H,23,27)/t17-/m0/s1.
What are the key properties of 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 434.63 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-3-propylpiperazin-1-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 96535726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).