N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide

C22H27N3O6S — CID 124652070

IUPACN-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)N[C@@H](CO)Cc2ccccc2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-31-20-10-9-17(14-19(20)25-11-5-6-12-32(25,29)30)23-21(27)22(28)24-18(15-26)13-16-7-3-2-4-8-16/h2-4,7-10,14,18,26H,5-6,11-13,15H2,1H3,(H,23,27)(H,24,28)/t18-/m1/s1
InChIKeyIHFXCRJCAUNOOF-GOSISDBHSA-N
MW461.54 g/mol
LogP1.28
Rot. Bonds7

About N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide

N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide (PubChem CID 124652070) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
PubChem CID124652070
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC NameN-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide
SMILESCOc1ccc(NC(=O)C(=O)N[C@@H](CO)Cc2ccccc2)cc1N1CCCCS1(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-31-20-10-9-17(14-19(20)25-11-5-6-12-32(25,29)30)23-21(27)22(28)24-18(15-26)13-16-7-3-2-4-8-16/h2-4,7-10,14,18,26H,5-6,11-13,15H2,1H3,(H,23,27)(H,24,28)/t18-/m1/s1
InChIKeyIHFXCRJCAUNOOF-GOSISDBHSA-N
XLogP1.28
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-cycloheptyl-N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]oxamide
CID 45492358
2-cyclopentyl-N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]propanamide
CID 110353572
N'-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-N-(2-hydroxypropyl)oxamide
CID 75269759
N'-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]oxamide
CID 51973291
1-(3-chlorophenyl)-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]urea
CID 112505914
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]-2-fluorobenzamide
CID 112505896
2-(4-chlorophenyl)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]acetamide
CID 112505906
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]benzenesulfonamide
CID 112505930
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303605
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110622991
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906
N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methoxyphenyl]-2-methyl-3-phenylpropanamide
CID 110353737

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide?
The IUPAC name of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide (CID 124652070) is N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide.
What is the SMILES notation for N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide?
The canonical SMILES for N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide is COc1ccc(NC(=O)C(=O)N[C@@H](CO)Cc2ccccc2)cc1N1CCCCS1(=O)=O.
What is the InChIKey of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide?
The InChIKey is IHFXCRJCAUNOOF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-31-20-10-9-17(14-19(20)25-11-5-6-12-32(25,29)30)23-21(27)22(28)24-18(15-26)13-16-7-3-2-4-8-16/h2-4,7-10,14,18,26H,5-6,11-13,15H2,1H3,(H,23,27)(H,24,28)/t18-/m1/s1.
What are the key properties of N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide?
N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide has a molecular weight of 461.54 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-dioxothiazinan-2-yl)-4-methoxyphenyl]-N'-[(2R)-1-hydroxy-3-phenylpropan-2-yl]oxamide is sourced from PubChem (CID 124652070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).