(2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one

C17H22N4O2S — CID 36598546

IUPAC(2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@@H](C)Nc2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C17H22N4O2S/c1-11(17(23)21-8-6-20(7-9-21)13(3)22)18-14-4-5-15-16(10-14)24-12(2)19-15/h4-5,10-11,18H,6-9H2,1-3H3/t11-/m1/s1
InChIKeyYVZGBMYRNZFNGZ-LLVKDONJSA-N
MW346.46 g/mol
LogP2.10
Rot. Bonds3

About (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one

(2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one (PubChem CID 36598546) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one
PubChem CID36598546
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@@H](C)Nc2ccc3nc(C)sc3c2)CC1
InChIInChI=1S/C17H22N4O2S/c1-11(17(23)21-8-6-20(7-9-21)13(3)22)18-14-4-5-15-16(10-14)24-12(2)19-15/h4-5,10-11,18H,6-9H2,1-3H3/t11-/m1/s1
InChIKeyYVZGBMYRNZFNGZ-LLVKDONJSA-N
XLogP2.10
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one with MolForge

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Related Compounds

(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
CID 95579019
(2R)-N-(4-acetamidophenyl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propanamide
CID 32736753
1-[(2S)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propanoyl]imidazolidin-2-one
CID 39975466
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 43702545
N-(1-cyclopropylethyl)-2-methyl-1,3-benzothiazol-6-amine
CID 43682682
2-methoxy-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 47300462
N-[4-[[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2-methylpropanamide
CID 55540658
2-N-(2-methyl-1,3-benzothiazol-6-yl)propane-1,2-diamine
CID 103388112
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(2-methyl-1,3-benzothiazol-6-yl)benzamide
CID 4844842
2-(azetidin-3-yl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 116675268
N-[1-(furan-2-yl)ethyl]-2-methyl-1,3-benzothiazol-6-amine
CID 43682683

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one?
The IUPAC name of (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one (CID 36598546) is (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one is CC(=O)N1CCN(C(=O)[C@@H](C)Nc2ccc3nc(C)sc3c2)CC1.
What is the InChIKey of (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one?
The InChIKey is YVZGBMYRNZFNGZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11(17(23)21-8-6-20(7-9-21)13(3)22)18-14-4-5-15-16(10-14)24-12(2)19-15/h4-5,10-11,18H,6-9H2,1-3H3/t11-/m1/s1.
What are the key properties of (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one?
(2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one has a molecular weight of 346.46 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetylpiperazin-1-yl)-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]propan-1-one is sourced from PubChem (CID 36598546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).