2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C21H25FN4O2S — CID 53188150

IUPAC2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C21H25FN4O2S/c1-14(27)25-8-10-26(11-9-25)21-24-18-7-4-16(12-19(18)29-21)20(28)23-13-15-2-5-17(22)6-3-15/h2-3,5-6,16H,4,7-13H2,1H3,(H,23,28)
InChIKeyTWGTVRAAHMRUHP-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.37
Rot. Bonds4

About 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188150) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188150
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C21H25FN4O2S/c1-14(27)25-8-10-26(11-9-25)21-24-18-7-4-16(12-19(18)29-21)20(28)23-13-15-2-5-17(22)6-3-15/h2-3,5-6,16H,4,7-13H2,1H3,(H,23,28)
InChIKeyTWGTVRAAHMRUHP-UHFFFAOYSA-N
XLogP2.37
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-[(3,5-difluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188159
(6R)-N-[(4-chlorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109513
(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
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95115247
N-[(2,4-difluorophenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188244
(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109617
(6S)-2-(4-acetylpiperazin-1-yl)-N-(2-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109368
N-(furan-2-ylmethyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188224
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109258
2-(4-acetylpiperazin-1-yl)-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188171

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188150) is 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(F)cc2)CC3)CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is TWGTVRAAHMRUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-14(27)25-8-10-26(11-9-25)21-24-18-7-4-16(12-19(18)29-21)20(28)23-13-15-2-5-17(22)6-3-15/h2-3,5-6,16H,4,7-13H2,1H3,(H,23,28).
What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).