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

C23H30N4O2S — CID 95109495

IUPAC(6R)-N-(2,4-dimethylphenyl)-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)Nc2ccc(C)cc2C)CC3)CC1
InChIInChI=1S/C23H30N4O2S/c1-4-21(28)26-9-11-27(12-10-26)23-25-19-8-6-17(14-20(19)30-23)22(29)24-18-7-5-15(2)13-16(18)3/h5,7,13,17H,4,6,8-12,14H2,1-3H3,(H,24,29)/t17-/m1/s1
InChIKeyTXVKBGIXLLBOQT-QGZVFWFLSA-N
MW426.59 g/mol
LogP3.56
Rot. Bonds4

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

(6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109495) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109495
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name(6R)-N-(2,4-dimethylphenyl)-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)Nc2ccc(C)cc2C)CC3)CC1
InChIInChI=1S/C23H30N4O2S/c1-4-21(28)26-9-11-27(12-10-26)23-25-19-8-6-17(14-20(19)30-23)22(29)24-18-7-5-15(2)13-16(18)3/h5,7,13,17H,4,6,8-12,14H2,1-3H3,(H,24,29)/t17-/m1/s1
InChIKeyTXVKBGIXLLBOQT-QGZVFWFLSA-N
XLogP3.56
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109537
(6R)-N-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109441
(6R)-N-(2-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109483
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109494
(6S)-2-(4-acetylpiperazin-1-yl)-N-(2-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109368
(6R)-N-(4-chloro-3-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109543
(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109574
(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109401
(6S)-N-(4-fluoro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109634
(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109746
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109258

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109495) is (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6R)-N-(2,4-dimethylphenyl)-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)Nc2ccc(C)cc2C)CC3)CC1.
What is the InChIKey of (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is TXVKBGIXLLBOQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-4-21(28)26-9-11-27(12-10-26)23-25-19-8-6-17(14-20(19)30-23)22(29)24-18-7-5-15(2)13-16(18)3/h5,7,13,17H,4,6,8-12,14H2,1-3H3,(H,24,29)/t17-/m1/s1.
What are the key properties of (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6R)-N-(2,4-dimethylphenyl)-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 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).