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

C21H28N4O3S — CID 95109619

IUPAC(6R)-N-(furan-2-ylmethyl)-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)NCc2ccco2)CC3)CC1
InChIInChI=1S/C21H28N4O3S/c1-14(2)20(27)24-7-9-25(10-8-24)21-23-17-6-5-15(12-18(17)29-21)19(26)22-13-16-4-3-11-28-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyCJQGYIFFRIIFDR-OAHLLOKOSA-N
MW416.55 g/mol
LogP2.46
Rot. Bonds5

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

(6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109619) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109619
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(6R)-N-(furan-2-ylmethyl)-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)NCc2ccco2)CC3)CC1
InChIInChI=1S/C21H28N4O3S/c1-14(2)20(27)24-7-9-25(10-8-24)21-23-17-6-5-15(12-18(17)29-21)19(26)22-13-16-4-3-11-28-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H,22,26)/t15-/m1/s1
InChIKeyCJQGYIFFRIIFDR-OAHLLOKOSA-N
XLogP2.46
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(furan-2-ylmethyl)-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53188224
(6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109600
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95115247
(6S)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109656
(6R)-2-(4-acetylpiperazin-1-yl)-N-[(5-methylfuran-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109333
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53203745
(6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95115252
(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-(2,3-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109611
(6S)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109640
(6R)-N-(3,5-difluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109639
(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109574

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109619) is (6R)-N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6R)-N-(furan-2-ylmethyl)-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)NCc2ccco2)CC3)CC1.
What is the InChIKey of (6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is CJQGYIFFRIIFDR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-14(2)20(27)24-7-9-25(10-8-24)21-23-17-6-5-15(12-18(17)29-21)19(26)22-13-16-4-3-11-28-16/h3-4,11,14-15H,5-10,12-13H2,1-2H3,(H,22,26)/t15-/m1/s1.
What are the key properties of (6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).