N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C21H24F2N4O2S — CID 53188219

IUPACN-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2ccc(F)cc2F)CC3)CC1
InChIInChI=1S/C21H24F2N4O2S/c1-2-19(28)26-7-9-27(10-8-26)21-25-17-5-3-13(11-18(17)30-21)20(29)24-16-6-4-14(22)12-15(16)23/h4,6,12-13H,2-3,5,7-11H2,1H3,(H,24,29)
InChIKeyVJNVJKRYCYDRBV-UHFFFAOYSA-N
MW434.51 g/mol
LogP3.22
Rot. Bonds4

About N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188219) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188219
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC NameN-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2ccc(F)cc2F)CC3)CC1
InChIInChI=1S/C21H24F2N4O2S/c1-2-19(28)26-7-9-27(10-8-26)21-25-17-5-3-13(11-18(17)30-21)20(29)24-16-6-4-14(22)12-15(16)23/h4,6,12-13H,2-3,5,7-11H2,1H3,(H,24,29)
InChIKeyVJNVJKRYCYDRBV-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188219) is N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)Nc2ccc(F)cc2F)CC3)CC1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is VJNVJKRYCYDRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c1-2-19(28)26-7-9-27(10-8-26)21-25-17-5-3-13(11-18(17)30-21)20(29)24-16-6-4-14(22)12-15(16)23/h4,6,12-13H,2-3,5,7-11H2,1H3,(H,24,29).
What are the key properties of N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 434.51 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).