ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate

C22H32N4O4S — CID 95109743

IUPACethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)CC1
InChIInChI=1S/C22H32N4O4S/c1-3-30-21(29)16-6-8-25(9-7-16)20(28)17-4-5-18-19(14-17)31-22(23-18)26-12-10-24(11-13-26)15(2)27/h16-17H,3-14H2,1-2H3/t17-/m1/s1
InChIKeyRPSNGWJTEYGNRT-QGZVFWFLSA-N
MW448.59 g/mol
LogP1.72
Rot. Bonds4

About ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate

ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate (PubChem CID 95109743) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate
PubChem CID95109743
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Nameethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)[C@@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)CC1
InChIInChI=1S/C22H32N4O4S/c1-3-30-21(29)16-6-8-25(9-7-16)20(28)17-4-5-18-19(14-17)31-22(23-18)26-12-10-24(11-13-26)15(2)27/h16-17H,3-14H2,1-2H3/t17-/m1/s1
InChIKeyRPSNGWJTEYGNRT-QGZVFWFLSA-N
XLogP1.72
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate 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

1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
CID 53188181
cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 95109720
1-[4-[6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188230
1-[4-[6-(4-propylpiperazine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188365
2-methyl-1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188318
(6S)-2-(4-acetylpiperazin-1-yl)-N-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109312
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188322
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109258
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188344
2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188171
(6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109333
(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109746

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate (CID 95109743) is ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)[C@@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)CC1.
What is the InChIKey of ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate?
The InChIKey is RPSNGWJTEYGNRT-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-3-30-21(29)16-6-8-25(9-7-16)20(28)17-4-5-18-19(14-17)31-22(23-18)26-12-10-24(11-13-26)15(2)27/h16-17H,3-14H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate?
ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate has a molecular weight of 448.59 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 95109743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).