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

C20H31N5O2S — CID 53188171

IUPAC2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NC2CCN(C)CC2)CC3)CC1
InChIInChI=1S/C20H31N5O2S/c1-14(26)24-9-11-25(12-10-24)20-22-17-4-3-15(13-18(17)28-20)19(27)21-16-5-7-23(2)8-6-16/h15-16H,3-13H2,1-2H3,(H,21,27)
InChIKeyMCPFOIIGZYRYQI-UHFFFAOYSA-N
MW405.57 g/mol
LogP1.13
Rot. Bonds3

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

2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188171) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188171
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NC2CCN(C)CC2)CC3)CC1
InChIInChI=1S/C20H31N5O2S/c1-14(26)24-9-11-25(12-10-24)20-22-17-4-3-15(13-18(17)28-20)19(27)21-16-5-7-23(2)8-6-16/h15-16H,3-13H2,1-2H3,(H,21,27)
InChIKeyMCPFOIIGZYRYQI-UHFFFAOYSA-N
XLogP1.13
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6S)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109746
1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
CID 53188181
(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-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109344
2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188150
2-(4-acetylpiperazin-1-yl)-N-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188159
(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-(4-ethoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109312
(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-(2-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109368
(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)-2-(4-acetylpiperazin-1-yl)-N-(3-propan-2-ylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109352

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188171) is 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NC2CCN(C)CC2)CC3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is MCPFOIIGZYRYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-14(26)24-9-11-25(12-10-24)20-22-17-4-3-15(13-18(17)28-20)19(27)21-16-5-7-23(2)8-6-16/h15-16H,3-13H2,1-2H3,(H,21,27).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).