N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide

C22H29N3O3S — CID 58948266

IUPACN-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H29N3O3S/c1-24(10-11-26)21(27)18(12-19-15-29-16-23-19)13-25-8-6-22(7-9-25)20-5-3-2-4-17(20)14-28-22/h2-5,15-16,18,26H,6-14H2,1H3
InChIKeyRSBSDSNZXYQXTH-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.27
Rot. Bonds7

About N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide

N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide (PubChem CID 58948266) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
PubChem CID58948266
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide
SMILESCN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H29N3O3S/c1-24(10-11-26)21(27)18(12-19-15-29-16-23-19)13-25-8-6-22(7-9-25)20-5-3-2-4-17(20)14-28-22/h2-5,15-16,18,26H,6-14H2,1H3
InChIKeyRSBSDSNZXYQXTH-UHFFFAOYSA-N
XLogP2.27
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide (CID 58948266) is N-(2-hydroxyethyl)-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 N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide is CN(CCO)C(=O)C(Cc1cscn1)CN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
The InChIKey is RSBSDSNZXYQXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-24(10-11-26)21(27)18(12-19-15-29-16-23-19)13-25-8-6-22(7-9-25)20-5-3-2-4-17(20)14-28-22/h2-5,15-16,18,26H,6-14H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide?
N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide has a molecular weight of 415.56 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-2-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanamide is sourced from PubChem (CID 58948266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).