N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

C22H28N3O3PS — CID 164810417

IUPACN-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(P(C)(C)=O)c2)C(=O)N(C(C)C2CC2)C3C)s1
InChIInChI=1S/C22H28N3O3PS/c1-11-20(30-22(23-11)24-14(4)26)16-9-17-13(3)25(12(2)15-7-8-15)21(27)19(17)18(10-16)29(5,6)28/h9-10,12-13,15H,7-8H2,1-6H3,(H,23,24,26)
InChIKeyCVXZSAPZUAXNOD-UHFFFAOYSA-N
MW445.53 g/mol
LogP4.64
Rot. Bonds5

About N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide

N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (PubChem CID 164810417) has the molecular formula C22H28N3O3PS and a molecular weight of 445.53 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
PubChem CID164810417
Molecular FormulaC22H28N3O3PS
Molecular Weight445.53 g/mol
Exact Mass445.16
IUPAC NameN-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C)c(-c2cc3c(c(P(C)(C)=O)c2)C(=O)N(C(C)C2CC2)C3C)s1
InChIInChI=1S/C22H28N3O3PS/c1-11-20(30-22(23-11)24-14(4)26)16-9-17-13(3)25(12(2)15-7-8-15)21(27)19(17)18(10-16)29(5,6)28/h9-10,12-13,15H,7-8H2,1-6H3,(H,23,24,26)
InChIKeyCVXZSAPZUAXNOD-UHFFFAOYSA-N
XLogP4.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide (CID 164810417) is N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C)c(-c2cc3c(c(P(C)(C)=O)c2)C(=O)N(C(C)C2CC2)C3C)s1.
What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is CVXZSAPZUAXNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N3O3PS/c1-11-20(30-22(23-11)24-14(4)26)16-9-17-13(3)25(12(2)15-7-8-15)21(27)19(17)18(10-16)29(5,6)28/h9-10,12-13,15H,7-8H2,1-6H3,(H,23,24,26).
What are the key properties of N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide?
N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 445.53 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-cyclopropylethyl)-7-dimethylphosphoryl-3-methyl-1-oxo-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164810417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).