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

C20H23ClN4O2S — CID 95109298

IUPAC(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C20H23ClN4O2S/c1-13(26)24-7-9-25(10-8-24)20-23-17-6-5-14(11-18(17)28-20)19(27)22-16-4-2-3-15(21)12-16/h2-4,12,14H,5-11H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyRNAYKSXRVLJWEN-AWEZNQCLSA-N
MW418.95 g/mol
LogP3.21
Rot. Bonds3

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

(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109298) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109298
Molecular FormulaC20H23ClN4O2S
Molecular Weight418.95 g/mol
Exact Mass418.12
IUPAC Name(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cccc(Cl)c2)CC3)CC1
InChIInChI=1S/C20H23ClN4O2S/c1-13(26)24-7-9-25(10-8-24)20-23-17-6-5-14(11-18(17)28-20)19(27)22-16-4-2-3-15(21)12-16/h2-4,12,14H,5-11H2,1H3,(H,22,27)/t14-/m0/s1
InChIKeyRNAYKSXRVLJWEN-AWEZNQCLSA-N
XLogP3.21
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-chloro-3-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109374
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109258
(6S)-N-(3-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109494
(6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109596
(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109312
(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-(2-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109368
(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
(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109640
(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-ethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109483

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109298) is (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cccc(Cl)c2)CC3)CC1.
What is the InChIKey of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is RNAYKSXRVLJWEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-13(26)24-7-9-25(10-8-24)20-23-17-6-5-14(11-18(17)28-20)19(27)22-16-4-2-3-15(21)12-16/h2-4,12,14H,5-11H2,1H3,(H,22,27)/t14-/m0/s1.
What are the key properties of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 418.95 g/mol, XLogP of 3.21, 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-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).