(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C22H25N3O2S — CID 9106052

IUPAC(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C22H25N3O2S/c1-16-5-4-6-17(13-16)15-24-9-11-25(12-10-24)21(26)14-20-22(27)23-18-7-2-3-8-19(18)28-20/h2-8,13,20H,9-12,14-15H2,1H3,(H,23,27)/t20-/m1/s1
InChIKeyBULKIWQSRAFBQV-HXUWFJFHSA-N
MW395.53 g/mol
LogP3.14
Rot. Bonds4

About (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one

(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 9106052) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID9106052
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESCc1cccc(CN2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)c1
InChIInChI=1S/C22H25N3O2S/c1-16-5-4-6-17(13-16)15-24-9-11-25(12-10-24)21(26)14-20-22(27)23-18-7-2-3-8-19(18)28-20/h2-8,13,20H,9-12,14-15H2,1H3,(H,23,27)/t20-/m1/s1
InChIKeyBULKIWQSRAFBQV-HXUWFJFHSA-N
XLogP3.14
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

(2S)-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 8642377
(2R)-2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9109815
2-[2-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 17479870
2-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 55656088
(2R)-2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 95579769
(2S)-2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-4H-1,4-benzothiazin-3-one
CID 9452103
2-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 4079849
(2R)-2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 25353914
(2S)-2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 9414352
(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
(2R)-2-[2-[4-(3-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 97236864
ethyl 1-[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]piperidine-4-carboxylate
CID 51162080

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 9106052) is (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is Cc1cccc(CN2CCN(C(=O)C[C@H]3Sc4ccccc4NC3=O)CC2)c1.
What is the InChIKey of (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is BULKIWQSRAFBQV-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-16-5-4-6-17(13-16)15-24-9-11-25(12-10-24)21(26)14-20-22(27)23-18-7-2-3-8-19(18)28-20/h2-8,13,20H,9-12,14-15H2,1H3,(H,23,27)/t20-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
(2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 395.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 9106052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).