N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide

C26H33N2O9PS2 — CID 23649243

IUPACN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIInChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1
InChIKeyOQUMCVQSAWPKMT-SFHVURJKSA-N
MW612.66 g/mol
LogP5.77
Rot. Bonds15

About N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide

N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 23649243) has the molecular formula C26H33N2O9PS2 and a molecular weight of 612.66 g/mol. Its IUPAC name is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID23649243
Molecular FormulaC26H33N2O9PS2
Molecular Weight612.66 g/mol
Exact Mass612.14
IUPAC NameN-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
SMILESCCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIInChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1
InChIKeyOQUMCVQSAWPKMT-SFHVURJKSA-N
XLogP5.77
TPSA139.35 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500612.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

3-Isopropoxy-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 11154711
3-[(1S)-2-hydroxy-1-methylethoxy]-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 11662332
3-isopropoxy-5-(4-(methylsulfonyl)phenoxy)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 9868203
(+/-)-3-(3-Hydroxy-1-methylpropoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 10004541
3-(2-Hydroxyethoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 10252364
3-(4-methylsulfonylphenoxy)-5-(oxolan-3-yloxy)-N-(1,3-thiazol-2-yl)benzamide
CID 10344232
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2-thiazolyl)benzamide
CID 10366412
3-[2-Methoxy-1-(methoxymethyl)ethoxy]-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 10458369
(+/-)-3-(2-Amino-1-methylethoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23092965
3-(Cyclopentyloxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23093036
(+/-)-3-(2-Methoxy-1-methylethoxy)-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23093050
(+/-)-3-[1-(Hydroxymethyl)-2-methylpropoxy]-5-[4-(methylsulfonyl)phenoxy]-N-1,3-thiazol-2-ylbenzamide
CID 23093081

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide (CID 23649243) is N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is CCOP(=O)(Cc1csc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC.
What is the InChIKey of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is OQUMCVQSAWPKMT-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33N2O9PS2/c1-6-34-38(30,35-7-2)16-20-17-39-26(27-20)28-25(29)19-12-22(36-18(3)15-33-4)14-23(13-19)37-21-8-10-24(11-9-21)40(5,31)32/h8-14,17-18H,6-7,15-16H2,1-5H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide?
N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 612.66 g/mol, XLogP of 5.77, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 23649243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).