N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide

C19H21N3O2S — CID 59934772

IUPACN-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide
SMILESNCCCNC(=O)CSCc1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C19H21N3O2S/c20-9-4-10-21-18(23)12-25-13-19-22-16-11-15(7-8-17(16)24-19)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,20H2,(H,21,23)
InChIKeyVLZWJOPLNRUCFO-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.19
Rot. Bonds8

About N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide

N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide (PubChem CID 59934772) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide
PubChem CID59934772
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide
SMILESNCCCNC(=O)CSCc1nc2cc(-c3ccccc3)ccc2o1
InChIInChI=1S/C19H21N3O2S/c20-9-4-10-21-18(23)12-25-13-19-22-16-11-15(7-8-17(16)24-19)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,20H2,(H,21,23)
InChIKeyVLZWJOPLNRUCFO-UHFFFAOYSA-N
XLogP3.19
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide?
The IUPAC name of N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide (CID 59934772) is N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide?
The canonical SMILES for N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide is NCCCNC(=O)CSCc1nc2cc(-c3ccccc3)ccc2o1.
What is the InChIKey of N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide?
The InChIKey is VLZWJOPLNRUCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c20-9-4-10-21-18(23)12-25-13-19-22-16-11-15(7-8-17(16)24-19)14-5-2-1-3-6-14/h1-3,5-8,11H,4,9-10,12-13,20H2,(H,21,23).
What are the key properties of N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide?
N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide has a molecular weight of 355.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[(5-phenyl-1,3-benzoxazol-2-yl)methylsulfanyl]acetamide is sourced from PubChem (CID 59934772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).