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

C21H25FN4O2S — CID 95109344

IUPAC(6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](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)/t16-/m0/s1
InChIKeyTWGTVRAAHMRUHP-INIZCTEOSA-N
MW416.52 g/mol
LogP2.37
Rot. Bonds4

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

(6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109344) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is (6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109344
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name(6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(=O)N1CCN(c2nc3c(s2)C[C@@H](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)/t16-/m0/s1
InChIKeyTWGTVRAAHMRUHP-INIZCTEOSA-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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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109344) is (6S)-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 (6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-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)C[C@@H](C(=O)NCc2ccc(F)cc2)CC3)CC1.
What is the InChIKey of (6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is TWGTVRAAHMRUHP-INIZCTEOSA-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)/t16-/m0/s1.
What are the key properties of (6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-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 (6S)-2-(4-acetylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).