(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C24H32N4O2S — CID 95109574

IUPAC(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2CCc3nc(N4CCN(C(=O)C(C)C)CC4)sc3C2)c1
InChIInChI=1S/C24H32N4O2S/c1-15(2)23(30)27-9-11-28(12-10-27)24-26-19-8-7-18(14-21(19)31-24)22(29)25-20-13-16(3)5-6-17(20)4/h5-6,13,15,18H,7-12,14H2,1-4H3,(H,25,29)/t18-/m0/s1
InChIKeyIJDLTKASCCAONL-SFHVURJKSA-N
MW440.61 g/mol
LogP3.81
Rot. Bonds4

About (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109574) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109574
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCc1ccc(C)c(NC(=O)[C@H]2CCc3nc(N4CCN(C(=O)C(C)C)CC4)sc3C2)c1
InChIInChI=1S/C24H32N4O2S/c1-15(2)23(30)27-9-11-28(12-10-27)24-26-19-8-7-18(14-21(19)31-24)22(29)25-20-13-16(3)5-6-17(20)4/h5-6,13,15,18H,7-12,14H2,1-4H3,(H,25,29)/t18-/m0/s1
InChIKeyIJDLTKASCCAONL-SFHVURJKSA-N
XLogP3.81
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-N-(5-fluoro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109642
(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
(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-(3-fluoro-4-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109627
(6R)-N-(2,4-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109495
(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)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109617
(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
(6S)-2-(4-acetylpiperazin-1-yl)-N-(2-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109368
(6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109596
(6S)-N-(2-fluoro-4-methylphenyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109538

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109574) is (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is Cc1ccc(C)c(NC(=O)[C@H]2CCc3nc(N4CCN(C(=O)C(C)C)CC4)sc3C2)c1.
What is the InChIKey of (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is IJDLTKASCCAONL-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-15(2)23(30)27-9-11-28(12-10-27)24-26-19-8-7-18(14-21(19)31-24)22(29)25-20-13-16(3)5-6-17(20)4/h5-6,13,15,18H,7-12,14H2,1-4H3,(H,25,29)/t18-/m0/s1.
What are the key properties of (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 440.61 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).