2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide

C29H39N3O10S — CID 69265028

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCOCCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H31N3O3S.C6H8O7/c1-25(11-12-28-2)22(27)19(13-20-16-30-17-24-20)14-26-9-7-23(8-10-26)21-6-4-3-5-18(21)15-29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,16-17,19H,7-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRZWJCMCRFVDFTB-UHFFFAOYSA-N
MW621.71 g/mol
LogP1.68
Rot. Bonds13

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide

2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 69265028) has the molecular formula C29H39N3O10S and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
PubChem CID69265028
Molecular FormulaC29H39N3O10S
Molecular Weight621.71 g/mol
Exact Mass621.24
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCOCCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C23H31N3O3S.C6H8O7/c1-25(11-12-28-2)22(27)19(13-20-16-30-17-24-20)14-26-9-7-23(8-10-26)21-6-4-3-5-18(21)15-29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,16-17,19H,7-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyRZWJCMCRFVDFTB-UHFFFAOYSA-N
XLogP1.68
TPSA187.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.71
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide (CID 69265028) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide is COCCN(C)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccccc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is RZWJCMCRFVDFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S.C6H8O7/c1-25(11-12-28-2)22(27)19(13-20-16-30-17-24-20)14-26-9-7-23(8-10-26)21-6-4-3-5-18(21)15-29-23;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,16-17,19H,7-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 621.71 g/mol, XLogP of 1.68, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-(2-methoxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 69265028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).