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

C22H27FN4O2S — CID 95109617

IUPAC(6R)-N-(4-fluorophenyl)-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)Nc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C22H27FN4O2S/c1-14(2)21(29)26-9-11-27(12-10-26)22-25-18-8-3-15(13-19(18)30-22)20(28)24-17-6-4-16(23)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,28)/t15-/m1/s1
InChIKeyVPKKYLJDXJKMDL-OAHLLOKOSA-N
MW430.55 g/mol
LogP3.33
Rot. Bonds4

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

(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109617) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109617
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC Name(6R)-N-(4-fluorophenyl)-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)Nc2ccc(F)cc2)CC3)CC1
InChIInChI=1S/C22H27FN4O2S/c1-14(2)21(29)26-9-11-27(12-10-26)22-25-18-8-3-15(13-19(18)30-22)20(28)24-17-6-4-16(23)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,28)/t15-/m1/s1
InChIKeyVPKKYLJDXJKMDL-OAHLLOKOSA-N
XLogP3.33
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109617) is (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6R)-N-(4-fluorophenyl)-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)Nc2ccc(F)cc2)CC3)CC1.
What is the InChIKey of (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is VPKKYLJDXJKMDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-14(2)21(29)26-9-11-27(12-10-26)22-25-18-8-3-15(13-19(18)30-22)20(28)24-17-6-4-16(23)5-7-17/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,28)/t15-/m1/s1.
What are the key properties of (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).