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

C23H31N5O2S — CID 95115252

IUPAC(6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCCc2cccnc2)CC3)CC1
InChIInChI=1S/C23H31N5O2S/c1-16(2)22(30)27-10-12-28(13-11-27)23-26-19-6-5-18(14-20(19)31-23)21(29)25-9-7-17-4-3-8-24-15-17/h3-4,8,15-16,18H,5-7,9-14H2,1-2H3,(H,25,29)/t18-/m1/s1
InChIKeySSRFPVPYBZWLDZ-GOSISDBHSA-N
MW441.60 g/mol
LogP2.31
Rot. Bonds6

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

(6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95115252) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95115252
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name(6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCCc2cccnc2)CC3)CC1
InChIInChI=1S/C23H31N5O2S/c1-16(2)22(30)27-10-12-28(13-11-27)23-26-19-6-5-18(14-20(19)31-23)21(29)25-9-7-17-4-3-8-24-15-17/h3-4,8,15-16,18H,5-7,9-14H2,1-2H3,(H,25,29)/t18-/m1/s1
InChIKeySSRFPVPYBZWLDZ-GOSISDBHSA-N
XLogP2.31
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-4-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 53203745
(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
(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)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109600
(6R)-N-(furan-2-ylmethyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109619
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
(6R)-N-(4-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109617
(6S)-N-(2,5-dimethylphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109574
(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-methoxyphenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 95109596
(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
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (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) is (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CC(C)C(=O)N1CCN(c2nc3c(s2)C[C@H](C(=O)NCCc2cccnc2)CC3)CC1.
What is the InChIKey of (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is SSRFPVPYBZWLDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-16(2)22(30)27-10-12-28(13-11-27)23-26-19-6-5-18(14-20(19)31-23)21(29)25-9-7-17-4-3-8-24-15-17/h3-4,8,15-16,18H,5-7,9-14H2,1-2H3,(H,25,29)/t18-/m1/s1.
What are the key properties of (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(2-pyridin-3-ylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95115252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).