2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one

C22H25N3O2S — CID 92678995

IUPAC2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
SMILESCc1cccc(N2CCN(C(=O)[C@H](C)n3sc4ccccc4c3=O)C[C@H]2C)c1
InChIInChI=1S/C22H25N3O2S/c1-15-7-6-8-18(13-15)24-12-11-23(14-16(24)2)21(26)17(3)25-22(27)19-9-4-5-10-20(19)28-25/h4-10,13,16-17H,11-12,14H2,1-3H3/t16-,17+/m1/s1
InChIKeyXJQFOHYUOWFIDX-SJORKVTESA-N
MW395.53 g/mol
LogP3.67
Rot. Bonds3

About 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one

2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one (PubChem CID 92678995) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
PubChem CID92678995
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one
SMILESCc1cccc(N2CCN(C(=O)[C@H](C)n3sc4ccccc4c3=O)C[C@H]2C)c1
InChIInChI=1S/C22H25N3O2S/c1-15-7-6-8-18(13-15)24-12-11-23(14-16(24)2)21(26)17(3)25-22(27)19-9-4-5-10-20(19)28-25/h4-10,13,16-17H,11-12,14H2,1-3H3/t16-,17+/m1/s1
InChIKeyXJQFOHYUOWFIDX-SJORKVTESA-N
XLogP3.67
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one (CID 92678995) is 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one is Cc1cccc(N2CCN(C(=O)[C@H](C)n3sc4ccccc4c3=O)C[C@H]2C)c1.
What is the InChIKey of 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
The InChIKey is XJQFOHYUOWFIDX-SJORKVTESA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-15-7-6-8-18(13-15)24-12-11-23(14-16(24)2)21(26)17(3)25-22(27)19-9-4-5-10-20(19)28-25/h4-10,13,16-17H,11-12,14H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one?
2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one has a molecular weight of 395.53 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 92678995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).