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

C23H30N4O2S — CID 95109600

IUPAC(6S)-N-benzyl-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)NCc2ccccc2)CC3)CC1
InChIInChI=1S/C23H30N4O2S/c1-16(2)22(29)26-10-12-27(13-11-26)23-25-19-9-8-18(14-20(19)30-23)21(28)24-15-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyQOCGVNSHBVAWTI-SFHVURJKSA-N
MW426.59 g/mol
LogP2.87
Rot. Bonds5

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

(6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109600) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is (6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109600
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name(6S)-N-benzyl-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)NCc2ccccc2)CC3)CC1
InChIInChI=1S/C23H30N4O2S/c1-16(2)22(29)26-10-12-27(13-11-26)23-25-19-9-8-18(14-20(19)30-23)21(28)24-15-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H,24,28)/t18-/m0/s1
InChIKeyQOCGVNSHBVAWTI-SFHVURJKSA-N
XLogP2.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109600) is (6S)-N-benzyl-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-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6S)-N-benzyl-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)NCc2ccccc2)CC3)CC1.
What is the InChIKey of (6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is QOCGVNSHBVAWTI-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-16(2)22(29)26-10-12-27(13-11-26)23-25-19-9-8-18(14-20(19)30-23)21(28)24-15-17-6-4-3-5-7-17/h3-7,16,18H,8-15H2,1-2H3,(H,24,28)/t18-/m0/s1.
What are the key properties of (6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 426.59 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-benzyl-2-[4-(2-methylpropanoyl)piperazin-1-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).