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

C22H28N4O3S — CID 53188104

IUPAC2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c1
InChIInChI=1S/C22H28N4O3S/c1-15(27)25-8-10-26(11-9-25)22-24-19-7-6-17(13-20(19)30-22)21(28)23-14-16-4-3-5-18(12-16)29-2/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,23,28)
InChIKeyLVLCDXMNPJDLMZ-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.24
Rot. Bonds5

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

2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188104) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188104
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c1
InChIInChI=1S/C22H28N4O3S/c1-15(27)25-8-10-26(11-9-25)22-24-19-7-6-17(13-20(19)30-22)21(28)23-14-16-4-3-5-18(12-16)29-2/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,23,28)
InChIKeyLVLCDXMNPJDLMZ-UHFFFAOYSA-N
XLogP2.24
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188104) is 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is COc1cccc(CNC(=O)C2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is LVLCDXMNPJDLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-15(27)25-8-10-26(11-9-25)22-24-19-7-6-17(13-20(19)30-22)21(28)23-14-16-4-3-5-18(12-16)29-2/h3-5,12,17H,6-11,13-14H2,1-2H3,(H,23,28).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).