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

C23H30N4O2S — CID 95109483

IUPAC(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)Nc2ccccc2CC)CC3)CC1
InChIInChI=1S/C23H30N4O2S/c1-3-16-7-5-6-8-18(16)24-22(29)17-9-10-19-20(15-17)30-23(25-19)27-13-11-26(12-14-27)21(28)4-2/h5-8,17H,3-4,9-15H2,1-2H3,(H,24,29)/t17-/m1/s1
InChIKeyJEEZUQLTKLKDGI-QGZVFWFLSA-N
MW426.59 g/mol
LogP3.51
Rot. Bonds5

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

(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109483) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109483
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)Nc2ccccc2CC)CC3)CC1
InChIInChI=1S/C23H30N4O2S/c1-3-16-7-5-6-8-18(16)24-22(29)17-9-10-19-20(15-17)30-23(25-19)27-13-11-26(12-14-27)21(28)4-2/h5-8,17H,3-4,9-15H2,1-2H3,(H,24,29)/t17-/m1/s1
InChIKeyJEEZUQLTKLKDGI-QGZVFWFLSA-N
XLogP3.51
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109495
(6R)-N-(2-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109537
(6S)-N-(2-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109538
(6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109441
(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109746
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109494
(6R)-N-(4-chloro-3-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109543
N-(furan-2-ylmethyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188224
(6R)-N-(2,3-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109611
(6R)-N-[(4-chlorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109513
N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188244
(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109312

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109483) is (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCC(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)Nc2ccccc2CC)CC3)CC1.
What is the InChIKey of (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is JEEZUQLTKLKDGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-3-16-7-5-6-8-18(16)24-22(29)17-9-10-19-20(15-17)30-23(25-19)27-13-11-26(12-14-27)21(28)4-2/h5-8,17H,3-4,9-15H2,1-2H3,(H,24,29)/t17-/m1/s1.
What are the key properties of (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).