2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

C20H23N5O2S2 — CID 112798567

IUPAC2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)NCc1cccs1
InChIInChI=1S/C20H23N5O2S2/c26-18(23-20(27)21-12-15-4-3-11-28-15)13-24-7-9-25(10-8-24)14-19-22-16-5-1-2-6-17(16)29-19/h1-6,11H,7-10,12-14H2,(H2,21,23,26,27)
InChIKeyLYLHDDZTXMCVPL-UHFFFAOYSA-N
MW429.57 g/mol
LogP2.50
Rot. Bonds6

About 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (PubChem CID 112798567) has the molecular formula C20H23N5O2S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
PubChem CID112798567
Molecular FormulaC20H23N5O2S2
Molecular Weight429.57 g/mol
Exact Mass429.13
IUPAC Name2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESO=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)NCc1cccs1
InChIInChI=1S/C20H23N5O2S2/c26-18(23-20(27)21-12-15-4-3-11-28-15)13-24-7-9-25(10-8-24)14-19-22-16-5-1-2-6-17(16)29-19/h1-6,11H,7-10,12-14H2,(H2,21,23,26,27)
InChIKeyLYLHDDZTXMCVPL-UHFFFAOYSA-N
XLogP2.50
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]acetamide
CID 30623325
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9390295
2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24507149
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 9391063
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 30618549
2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 55498283
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-pentylacetamide
CID 8693755
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 86928319
ethyl 4-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]piperazine-1-carboxylate
CID 9431083
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 9390698
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9390810
N-(2-acetylphenyl)-2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]acetamide
CID 9391097

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (CID 112798567) is 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is O=C(CN1CCN(Cc2nc3ccccc3s2)CC1)NC(=O)NCc1cccs1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The InChIKey is LYLHDDZTXMCVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S2/c26-18(23-20(27)21-12-15-4-3-11-28-15)13-24-7-9-25(10-8-24)14-19-22-16-5-1-2-6-17(16)29-19/h1-6,11H,7-10,12-14H2,(H2,21,23,26,27).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide has a molecular weight of 429.57 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 112798567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).