N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

C21H26N4O2S2 — CID 51673096

IUPACN-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)n2)C1
InChIInChI=1S/C21H26N4O2S2/c1-13-7-14(2)10-25(9-13)11-15-12-28-21(22-15)24-19(26)8-18-20(27)23-16-5-3-4-6-17(16)29-18/h3-6,12-14,18H,7-11H2,1-2H3,(H,23,27)(H,22,24,26)/t13-,14-,18-/m1/s1
InChIKeyHBYLPXKALHCSJS-HBUWYVDXSA-N
MW430.60 g/mol
LogP4.06
Rot. Bonds5

About N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide

N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 51673096) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID51673096
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC NameN-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
SMILESC[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)n2)C1
InChIInChI=1S/C21H26N4O2S2/c1-13-7-14(2)10-25(9-13)11-15-12-28-21(22-15)24-19(26)8-18-20(27)23-16-5-3-4-6-17(16)29-18/h3-6,12-14,18H,7-11H2,1-2H3,(H,23,27)(H,22,24,26)/t13-,14-,18-/m1/s1
InChIKeyHBYLPXKALHCSJS-HBUWYVDXSA-N
XLogP4.06
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide with MolForge

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Related Compounds

2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 39948274
N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 51724566
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 19164928
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 4879034
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420
N-(1-methylpyrazol-3-yl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 51537804
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-3-[(3R)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanamide
CID 30202410
N-[2-(3-methylpiperidin-1-yl)ethyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 55723978
N-[4-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 30192496
4-chloro-N-[2-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 42934456
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 29410733

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide (CID 51673096) is N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is C[C@@H]1C[C@@H](C)CN(Cc2csc(NC(=O)C[C@H]3Sc4ccccc4NC3=O)n2)C1.
What is the InChIKey of N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is HBYLPXKALHCSJS-HBUWYVDXSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-13-7-14(2)10-25(9-13)11-15-12-28-21(22-15)24-19(26)8-18-20(27)23-16-5-3-4-6-17(16)29-18/h3-6,12-14,18H,7-11H2,1-2H3,(H,23,27)(H,22,24,26)/t13-,14-,18-/m1/s1.
What are the key properties of N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide?
N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 430.60 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 51673096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).