1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one

C16H21N3OS — CID 177260836

IUPAC1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@@H](c2ccc3scnc3c2)NC[C@@H]1C
InChIInChI=1S/C16H21N3OS/c1-10(2)16(20)19-8-14(17-7-11(19)3)12-4-5-15-13(6-12)18-9-21-15/h4-6,9-11,14,17H,7-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyLDIVPNXUIPUCCM-FZMZJTMJSA-N
MW303.43 g/mol
LogP2.81
Rot. Bonds2

About 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one

1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one (PubChem CID 177260836) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
PubChem CID177260836
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@@H](c2ccc3scnc3c2)NC[C@@H]1C
InChIInChI=1S/C16H21N3OS/c1-10(2)16(20)19-8-14(17-7-11(19)3)12-4-5-15-13(6-12)18-9-21-15/h4-6,9-11,14,17H,7-8H2,1-3H3/t11-,14-/m0/s1
InChIKeyLDIVPNXUIPUCCM-FZMZJTMJSA-N
XLogP2.81
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one (CID 177260836) is 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@@H](c2ccc3scnc3c2)NC[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is LDIVPNXUIPUCCM-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-10(2)16(20)19-8-14(17-7-11(19)3)12-4-5-15-13(6-12)18-9-21-15/h4-6,9-11,14,17H,7-8H2,1-3H3/t11-,14-/m0/s1.
What are the key properties of 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one?
1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 303.43 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-(1,3-benzothiazol-5-yl)-2-methylpiperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 177260836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).