(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C21H25ClN4O2S — CID 95109374

IUPAC(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2ccc(Cl)c(C)c2)CC3)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-13-11-16(4-5-17(13)22)23-20(28)15-3-6-18-19(12-15)29-21(24-18)26-9-7-25(8-10-26)14(2)27/h4-5,11,15H,3,6-10,12H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyTVVIBNUAGOCOED-HNNXBMFYSA-N
MW432.98 g/mol
LogP3.52
Rot. Bonds3

About (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109374) has the molecular formula C21H25ClN4O2S and a molecular weight of 432.98 g/mol. Its IUPAC name is (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109374
Molecular FormulaC21H25ClN4O2S
Molecular Weight432.98 g/mol
Exact Mass432.14
IUPAC Name(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2ccc(Cl)c(C)c2)CC3)CC1
InChIInChI=1S/C21H25ClN4O2S/c1-13-11-16(4-5-17(13)22)23-20(28)15-3-6-18-19(12-15)29-21(24-18)26-9-7-25(8-10-26)14(2)27/h4-5,11,15H,3,6-10,12H2,1-2H3,(H,23,28)/t15-/m0/s1
InChIKeyTVVIBNUAGOCOED-HNNXBMFYSA-N
XLogP3.52
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.98
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-N-(4-chloro-3-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109543
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109298
(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-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109258
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109352
(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109312
(6R)-N-(3-fluoro-4-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109627
(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109401
(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-(2-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109441
(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109617
(6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109495

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109374) is (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2ccc(Cl)c(C)c2)CC3)CC1.
What is the InChIKey of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is TVVIBNUAGOCOED-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25ClN4O2S/c1-13-11-16(4-5-17(13)22)23-20(28)15-3-6-18-19(12-15)29-21(24-18)26-9-7-25(8-10-26)14(2)27/h4-5,11,15H,3,6-10,12H2,1-2H3,(H,23,28)/t15-/m0/s1.
What are the key properties of (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 432.98 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-acetylpiperazin-1-yl)-N-(4-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).