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

C24H36N4O2S — CID 53188344

IUPAC2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC1CCCCC1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1
InChIInChI=1S/C24H36N4O2S/c29-22(25-16-17-5-2-1-3-6-17)19-9-10-20-21(15-19)31-24(26-20)28-13-11-27(12-14-28)23(30)18-7-4-8-18/h17-19H,1-16H2,(H,25,29)
InChIKeyMOPVHBOEHPIPBE-UHFFFAOYSA-N
MW444.65 g/mol
LogP3.39
Rot. Bonds5

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

2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188344) has the molecular formula C24H36N4O2S and a molecular weight of 444.65 g/mol. Its IUPAC name is 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188344
Molecular FormulaC24H36N4O2S
Molecular Weight444.65 g/mol
Exact Mass444.26
IUPAC Name2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC1CCCCC1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1
InChIInChI=1S/C24H36N4O2S/c29-22(25-16-17-5-2-1-3-6-17)19-9-10-20-21(15-19)31-24(26-20)28-13-11-27(12-14-28)23(30)18-7-4-8-18/h17-19H,1-16H2,(H,25,29)
InChIKeyMOPVHBOEHPIPBE-UHFFFAOYSA-N
XLogP3.39
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188322
cyclobutyl-[4-[(6S)-6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]methanone
CID 95109720
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188342
1-[4-[6-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]ethanone
CID 53188181
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)-N-cyclopentyl-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109746
(6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109333
1-[4-[6-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-1-yl]propan-1-one
CID 53188230
ethyl 1-[(6R)-2-(4-acetylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carbonyl]piperidine-4-carboxylate
CID 95109743
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188344) is 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(NCC1CCCCC1)C1CCc2nc(N3CCN(C(=O)C4CCC4)CC3)sc2C1.
What is the InChIKey of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is MOPVHBOEHPIPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S/c29-22(25-16-17-5-2-1-3-6-17)19-9-10-20-21(15-19)31-24(26-20)28-13-11-27(12-14-28)23(30)18-7-4-8-18/h17-19H,1-16H2,(H,25,29).
What are the key properties of 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 444.65 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-N-(cyclohexylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).