(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide

C25H35N2O7PS2 — CID 59649354

IUPAC(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
SMILESCCOP(=O)(Cc1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1)OCC
InChIInChI=1S/C25H35N2O7PS2/c1-3-33-35(29,34-4-2)16-20-17-36-25(26-20)27-24(28)23(15-18-11-13-32-14-12-18)19-5-7-21(8-6-19)37(30,31)22-9-10-22/h5-8,17-18,22-23H,3-4,9-16H2,1-2H3,(H,26,27,28)/t23-/m1/s1
InChIKeyDVVVSYPPQZTXSN-HSZRJFAPSA-N
MW570.67 g/mol
LogP5.38
Rot. Bonds13

About (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide

(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide (PubChem CID 59649354) has the molecular formula C25H35N2O7PS2 and a molecular weight of 570.67 g/mol. Its IUPAC name is (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
PubChem CID59649354
Molecular FormulaC25H35N2O7PS2
Molecular Weight570.67 g/mol
Exact Mass570.16
IUPAC Name(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
SMILESCCOP(=O)(Cc1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1)OCC
InChIInChI=1S/C25H35N2O7PS2/c1-3-33-35(29,34-4-2)16-20-17-36-25(26-20)27-24(28)23(15-18-11-13-32-14-12-18)19-5-7-21(8-6-19)37(30,31)22-9-10-22/h5-8,17-18,22-23H,3-4,9-16H2,1-2H3,(H,26,27,28)/t23-/m1/s1
InChIKeyDVVVSYPPQZTXSN-HSZRJFAPSA-N
XLogP5.38
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide (CID 59649354) is (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide is CCOP(=O)(Cc1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1)OCC.
What is the InChIKey of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
The InChIKey is DVVVSYPPQZTXSN-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H35N2O7PS2/c1-3-33-35(29,34-4-2)16-20-17-36-25(26-20)27-24(28)23(15-18-11-13-32-14-12-18)19-5-7-21(8-6-19)37(30,31)22-9-10-22/h5-8,17-18,22-23H,3-4,9-16H2,1-2H3,(H,26,27,28)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide has a molecular weight of 570.67 g/mol, XLogP of 5.38, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 59649354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).