2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

C21H28N4O2S — CID 662449

IUPAC2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-15-3-8-18-19(13-15)28-21(22-18)23-20(26)14-24-9-11-25(12-10-24)16-4-6-17(27-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,23,26)
InChIKeyRCAXOPGKGAPBCK-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 662449) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
PubChem CID662449
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)cc1
InChIInChI=1S/C21H28N4O2S/c1-15-3-8-18-19(13-15)28-21(22-18)23-20(26)14-24-9-11-25(12-10-24)16-4-6-17(27-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,23,26)
InChIKeyRCAXOPGKGAPBCK-UHFFFAOYSA-N
XLogP3.04
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Gsk417651A
CID 1096735
Ethyl 2-({[4-(4-methoxyphenyl)-1-piperazinyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 6464693
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 662484
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945485
[2-(4-Methoxyanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 4519833
2-[4-[(2-acetamido-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 163368444
1-(4-Methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 741732
N-(4-methoxybenzyl)-1-({2-[(4-methylphenyl)amino]-1,3-thiazol-4-yl}carbonyl)piperidine-4-carboxamide
CID 1096818
N-(4-Methoxy-phenyl)-2-{4-[4-(3-methoxy-phenyl)-thiazol-2-yl]-piperazin-1-yl}-acetamide
CID 1447546
4-(1,3-benzothiazol-2-yl)-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 3237073
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
CID 5063213
Ethyl 4-{2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl}-1-piperazinecarboxylate
CID 6473612

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide (CID 662449) is 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is COc1ccc(N2CCN(CC(=O)Nc3nc4c(s3)CC(C)CC4)CC2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is RCAXOPGKGAPBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-15-3-8-18-19(13-15)28-21(22-18)23-20(26)14-24-9-11-25(12-10-24)16-4-6-17(27-2)7-5-16/h4-7,15H,3,8-14H2,1-2H3,(H,22,23,26).
What are the key properties of 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide?
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 400.55 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 662449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).