2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C21H25ClN4O2S — CID 53188164

IUPAC2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-14(27)25-7-9-26(10-8-25)21-24-18-6-5-16(12-19(18)29-21)20(28)23-13-15-3-2-4-17(22)11-15/h2-4,11,16H,5-10,12-13H2,1H3,(H,23,28)
InChIKeyZDJFIJRIFKZMRF-UHFFFAOYSA-N
MW432.98 g/mol
LogP2.89
Rot. Bonds4

About 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188164) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188164
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-14(27)25-7-9-26(10-8-25)21-24-18-6-5-16(12-19(18)29-21)20(28)23-13-15-3-2-4-17(22)11-15/h2-4,11,16H,5-10,12-13H2,1H3,(H,23,28)
InChIKeyZDJFIJRIFKZMRF-UHFFFAOYSA-N
XLogP2.89
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazino)-N-(3-chloro-4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188155
N-[(3-chlorophenyl)methyl]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16011079
N-[(3-Chlorophenyl)methyl]-2-(piperidin-1-YL)-1,3-benzothiazole-6-carboxamide
CID 16011597
2-(4-benzoylpiperazin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 71601701
2-(4-Acetylpiperazin-1-YL)-N-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188151
2-(4-Acetylpiperazin-1-YL)-N-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188175
N-(2,4-Difluorophenyl)-2-(4-propanoylpiperazin-1-YL)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188219
N-(4-Fluorophenyl)-2-(4-propanoylpiperazin-1-YL)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188223
2-(4-Cyclobutanecarbonylpiperazin-1-YL)-N-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188335
N-[4-(Propan-2-YL)phenyl]-2-(4-propanoylpiperazin-1-YL)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188205
2-(4-Acetylpiperazin-1-YL)-N-(2,5-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188110
2-(4-Acetylpiperazin-1-YL)-N-(3,4-difluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188141

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188164) is 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2cccc(Cl)c2)CC3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is ZDJFIJRIFKZMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-14(27)25-7-9-26(10-8-25)21-24-18-6-5-16(12-19(18)29-21)20(28)23-13-15-3-2-4-17(22)11-15/h2-4,11,16H,5-10,12-13H2,1H3,(H,23,28).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[(3-chlorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).