(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H26F2N4O2S — CID 95109640

IUPAC(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cc(F)cc(F)c2)CC3)CC1
InChIInChI=1S/C22H26F2N4O2S/c1-13(2)21(30)27-5-7-28(8-6-27)22-26-18-4-3-14(9-19(18)31-22)20(29)25-17-11-15(23)10-16(24)12-17/h10-14H,3-9H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyLIXORSKXJILELC-AWEZNQCLSA-N
MW448.54 g/mol
LogP3.47
Rot. Bonds4

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

(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109640) has the molecular formula C22H26F2N4O2S and a molecular weight of 448.54 g/mol. Its IUPAC name is (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109640
Molecular FormulaC22H26F2N4O2S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cc(F)cc(F)c2)CC3)CC1
InChIInChI=1S/C22H26F2N4O2S/c1-13(2)21(30)27-5-7-28(8-6-27)22-26-18-4-3-14(9-19(18)31-22)20(29)25-17-11-15(23)10-16(24)12-17/h10-14H,3-9H2,1-2H3,(H,25,29)/t14-/m0/s1
InChIKeyLIXORSKXJILELC-AWEZNQCLSA-N
XLogP3.47
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188303
(6R)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109639
(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109617
(6R)-N-(3-fluoro-4-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109627
(6S)-N-(4-fluoro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109634
(6S)-N-(5-fluoro-2-methylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109642
(6S)-N-(3-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109596
(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109574
(6S)-2-(4-acetylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109258
(6R)-N-(2,3-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109611
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-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109600

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109640) is (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@@H](C(=O)Nc2cc(F)cc(F)c2)CC3)CC1.
What is the InChIKey of (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is LIXORSKXJILELC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F2N4O2S/c1-13(2)21(30)27-5-7-28(8-6-27)22-26-18-4-3-14(9-19(18)31-22)20(29)25-17-11-15(23)10-16(24)12-17/h10-14H,3-9H2,1-2H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 448.54 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).