2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H28N4O2S2 — CID 53188342

IUPAC2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccs1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1
InChIInChI=1S/C22H28N4O2S2/c27-20(23-14-17-5-2-12-29-17)16-6-7-18-19(13-16)30-22(24-18)26-10-8-25(9-11-26)21(28)15-3-1-4-15/h2,5,12,15-16H,1,3-4,6-11,13-14H2,(H,23,27)
InChIKeyOIKMGDWUZLJANG-UHFFFAOYSA-N
MW444.63 g/mol
LogP3.07
Rot. Bonds5

About 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188342) has the molecular formula C22H28N4O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188342
Molecular FormulaC22H28N4O2S2
Molecular Weight444.63 g/mol
Exact Mass444.17
IUPAC Name2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1cccs1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1
InChIInChI=1S/C22H28N4O2S2/c27-20(23-14-17-5-2-12-29-17)16-6-7-18-19(13-16)30-22(24-18)26-10-8-25(9-11-26)21(28)15-3-1-4-15/h2,5,12,15-16H,1,3-4,6-11,13-14H2,(H,23,27)
InChIKeyOIKMGDWUZLJANG-UHFFFAOYSA-N
XLogP3.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188344
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188322
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109656
cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 95109720
N-(furan-2-ylmethyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188224
(6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109600
(6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109333
(6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109619
(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
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95115247
(6R)-N-[(4-chlorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109513

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188342) is 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(NCc1cccs1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1.
What is the InChIKey of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is OIKMGDWUZLJANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S2/c27-20(23-14-17-5-2-12-29-17)16-6-7-18-19(13-16)30-22(24-18)26-10-8-25(9-11-26)21(28)15-3-1-4-15/h2,5,12,15-16H,1,3-4,6-11,13-14H2,(H,23,27).
What are the key properties of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 444.63 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).