(2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one

C25H30N4O3S — CID 92696424

IUPAC(2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](N3CCOCC3)S4)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-17-3-4-18(2)21(15-17)27-7-9-28(10-8-27)24(31)19-5-6-22-20(16-19)26-23(30)25(33-22)29-11-13-32-14-12-29/h3-6,15-16,25H,7-14H2,1-2H3,(H,26,30)/t25-/m0/s1
InChIKeyMWFABVRXUWMCOW-VWLOTQADSA-N
MW466.61 g/mol
LogP2.97
Rot. Bonds3

About (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one

(2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one (PubChem CID 92696424) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name(2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
PubChem CID92696424
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC Name(2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
SMILESCc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](N3CCOCC3)S4)CC2)c1
InChIInChI=1S/C25H30N4O3S/c1-17-3-4-18(2)21(15-17)27-7-9-28(10-8-27)24(31)19-5-6-22-20(16-19)26-23(30)25(33-22)29-11-13-32-14-12-29/h3-6,15-16,25H,7-14H2,1-2H3,(H,26,30)/t25-/m0/s1
InChIKeyMWFABVRXUWMCOW-VWLOTQADSA-N
XLogP2.97
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one with MolForge

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Related Compounds

6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
CID 4572104
6-(4-methylpiperidine-1-carbonyl)-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one
CID 5122142
6-(4-phenylpiperazine-1-carbonyl)-2-pyrrolidin-1-yl-4H-1,4-benzothiazin-3-one
CID 3451185
N-[(4-methylphenyl)methyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5054274
N-(3-methylbutyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 4615175
(2R)-N-(3-methylbutyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92696398
(2R)-2-morpholin-4-yl-3-oxo-N-[(1R)-1-phenylethyl]-4H-1,4-benzothiazine-6-carboxamide
CID 92696425
(2S)-N-(3-ethoxypropyl)-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92696395
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]-2-morpholin-4-yl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3569380
(2S)-6-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 41041449
2-morpholin-4-yl-3-oxo-N-(3-piperidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4171015
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one?
The IUPAC name of (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one (CID 92696424) is (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one is Cc1ccc(C)c(N2CCN(C(=O)c3ccc4c(c3)NC(=O)[C@@H](N3CCOCC3)S4)CC2)c1.
What is the InChIKey of (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one?
The InChIKey is MWFABVRXUWMCOW-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17-3-4-18(2)21(15-17)27-7-9-28(10-8-27)24(31)19-5-6-22-20(16-19)26-23(30)25(33-22)29-11-13-32-14-12-29/h3-6,15-16,25H,7-14H2,1-2H3,(H,26,30)/t25-/m0/s1.
What are the key properties of (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one?
(2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one has a molecular weight of 466.61 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-morpholin-4-yl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 92696424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).