N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide

C25H27N3O3S — CID 175753842

IUPACN-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(NCC1=NOC(COc2ccccc2-c2ccccc2)C1)N1CCC2SCC=C2C1
InChIInChI=1S/C25H27N3O3S/c29-25(28-12-10-24-19(16-28)11-13-32-24)26-15-20-14-21(31-27-20)17-30-23-9-5-4-8-22(23)18-6-2-1-3-7-18/h1-9,11,21,24H,10,12-17H2,(H,26,29)
InChIKeyISSZWJGCXHHRKE-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.33
Rot. Bonds6

About N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide

N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide (PubChem CID 175753842) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide
PubChem CID175753842
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide
SMILESO=C(NCC1=NOC(COc2ccccc2-c2ccccc2)C1)N1CCC2SCC=C2C1
InChIInChI=1S/C25H27N3O3S/c29-25(28-12-10-24-19(16-28)11-13-32-24)26-15-20-14-21(31-27-20)17-30-23-9-5-4-8-22(23)18-6-2-1-3-7-18/h1-9,11,21,24H,10,12-17H2,(H,26,29)
InChIKeyISSZWJGCXHHRKE-UHFFFAOYSA-N
XLogP4.33
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide with MolForge

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Related Compounds

1-(4-fluorophenyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76900484
1-(5-methyl-1,3-thiazol-2-yl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76901039
1-(6-cyano-3-pyridinyl)-3-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]urea
CID 76901035
N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 76902175
tert-butyl N-[[5-[[2-(4-carbamoylphenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
CID 90292947
tert-butyl-[[(5R)-5-[[2-(4-fluorophenyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamic acid
CID 90285568
[5-[[2-(2-fluoro-3-pyridinyl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl carbamate
CID 90286757
[5-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]methyl]-4,5-dihydro-1,2-oxazol-3-yl]methanamine
CID 90285357
2-(cyclopropylmethoxy)-6-phenylbenzoic acid
CID 66629657
N-[[5-[[2-(1-methylpyrazol-4-yl)-3-pyridinyl]oxymethyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]imidazo[1,2-a]pyridine-6-carboxamide
CID 118679356
N-[2-[[2-(2-phenylphenoxy)acetyl]amino]ethyl]cyclopropanecarboxamide
CID 51153241
1-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122000164

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide?
The IUPAC name of N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide (CID 175753842) is N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide?
The canonical SMILES for N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide is O=C(NCC1=NOC(COc2ccccc2-c2ccccc2)C1)N1CCC2SCC=C2C1.
What is the InChIKey of N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide?
The InChIKey is ISSZWJGCXHHRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c29-25(28-12-10-24-19(16-28)11-13-32-24)26-15-20-14-21(31-27-20)17-30-23-9-5-4-8-22(23)18-6-2-1-3-7-18/h1-9,11,21,24H,10,12-17H2,(H,26,29).
What are the key properties of N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide?
N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2-phenylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-4,6,7,7a-tetrahydro-2H-thieno[3,2-c]pyridine-5-carboxamide is sourced from PubChem (CID 175753842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).