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

C21H24F2N4O2S — CID 53188159

IUPAC2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2cc(F)cc(F)c2)CC3)CC1
InChIInChI=1S/C21H24F2N4O2S/c1-13(28)26-4-6-27(7-5-26)21-25-18-3-2-15(10-19(18)30-21)20(29)24-12-14-8-16(22)11-17(23)9-14/h8-9,11,15H,2-7,10,12H2,1H3,(H,24,29)
InChIKeySBJLHDUFXKKABO-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.51
Rot. Bonds4

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

2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188159) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188159
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2cc(F)cc(F)c2)CC3)CC1
InChIInChI=1S/C21H24F2N4O2S/c1-13(28)26-4-6-27(7-5-26)21-25-18-3-2-15(10-19(18)30-21)20(29)24-12-14-8-16(22)11-17(23)9-14/h8-9,11,15H,2-7,10,12H2,1H3,(H,24,29)
InChIKeySBJLHDUFXKKABO-UHFFFAOYSA-N
XLogP2.51
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188159) is 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2cc(F)cc(F)c2)CC3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is SBJLHDUFXKKABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-13(28)26-4-6-27(7-5-26)21-25-18-3-2-15(10-19(18)30-21)20(29)24-12-14-8-16(22)11-17(23)9-14/h8-9,11,15H,2-7,10,12H2,1H3,(H,24,29).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 2.51, 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-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).