(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one

C16H20N4O2S — CID 95579019

IUPAC(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)Nc2ccc3ncsc3c2)CC1
InChIInChI=1S/C16H20N4O2S/c1-11(16(22)20-7-5-19(6-8-20)12(2)21)18-13-3-4-14-15(9-13)23-10-17-14/h3-4,9-11,18H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyPHJSAVUXEVBIJG-NSHDSACASA-N
MW332.43 g/mol
LogP1.79
Rot. Bonds3

About (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one

(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one (PubChem CID 95579019) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
PubChem CID95579019
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one
SMILESCC(=O)N1CCN(C(=O)[C@H](C)Nc2ccc3ncsc3c2)CC1
InChIInChI=1S/C16H20N4O2S/c1-11(16(22)20-7-5-19(6-8-20)12(2)21)18-13-3-4-14-15(9-13)23-10-17-14/h3-4,9-11,18H,5-8H2,1-2H3/t11-/m0/s1
InChIKeyPHJSAVUXEVBIJG-NSHDSACASA-N
XLogP1.79
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one?
The IUPAC name of (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one (CID 95579019) is (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one?
The canonical SMILES for (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one is CC(=O)N1CCN(C(=O)[C@H](C)Nc2ccc3ncsc3c2)CC1.
What is the InChIKey of (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one?
The InChIKey is PHJSAVUXEVBIJG-NSHDSACASA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-11(16(22)20-7-5-19(6-8-20)12(2)21)18-13-3-4-14-15(9-13)23-10-17-14/h3-4,9-11,18H,5-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one?
(2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one has a molecular weight of 332.43 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetylpiperazin-1-yl)-2-(1,3-benzothiazol-6-ylamino)propan-1-one is sourced from PubChem (CID 95579019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).