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

C22H28N4O2S — CID 95109258

IUPAC(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC3)CC1
InChIInChI=1S/C22H28N4O2S/c1-14-10-15(2)12-18(11-14)23-21(28)17-4-5-19-20(13-17)29-22(24-19)26-8-6-25(7-9-26)16(3)27/h10-12,17H,4-9,13H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyULPMLZCHKCPFAN-KRWDZBQOSA-N
MW412.56 g/mol
LogP3.17
Rot. Bonds3

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

(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109258) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109258
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC3)CC1
InChIInChI=1S/C22H28N4O2S/c1-14-10-15(2)12-18(11-14)23-21(28)17-4-5-19-20(13-17)29-22(24-19)26-8-6-25(7-9-26)16(3)27/h10-12,17H,4-9,13H2,1-3H3,(H,23,28)/t17-/m0/s1
InChIKeyULPMLZCHKCPFAN-KRWDZBQOSA-N
XLogP3.17
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-chlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109298
(6S)-2-(4-acetylpiperazin-1-yl)-N-(2-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109368
(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
(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109640
N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188303
(6R)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109639
(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-(3-chloro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109494
2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188171
1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
CID 53188181

Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109258) is (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC3)CC1.
What is the InChIKey of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is ULPMLZCHKCPFAN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-14-10-15(2)12-18(11-14)23-21(28)17-4-5-19-20(13-17)29-22(24-19)26-8-6-25(7-9-26)16(3)27/h10-12,17H,4-9,13H2,1-3H3,(H,23,28)/t17-/m0/s1.
What are the key properties of (6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 412.56 g/mol, XLogP of 3.17, 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-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).