2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide

C20H19N3O2S — CID 90551752

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
SMILESCN(C)c1ccc(C#CCNC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H19N3O2S/c1-23(2)16-11-9-15(10-12-16)6-5-13-21-19(24)14-26-20-22-17-7-3-4-8-18(17)25-20/h3-4,7-12H,13-14H2,1-2H3,(H,21,24)
InChIKeyYXWNAQHWLBDJJF-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.15
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide (PubChem CID 90551752) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
PubChem CID90551752
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
SMILESCN(C)c1ccc(C#CCNC(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H19N3O2S/c1-23(2)16-11-9-15(10-12-16)6-5-13-21-19(24)14-26-20-22-17-7-3-4-8-18(17)25-20/h3-4,7-12H,13-14H2,1-2H3,(H,21,24)
InChIKeyYXWNAQHWLBDJJF-UHFFFAOYSA-N
XLogP3.15
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(3-bromophenoxy)but-2-ynyl]acetamide
CID 90576377
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726228
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 62817204
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide (CID 90551752) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide is CN(C)c1ccc(C#CCNC(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
The InChIKey is YXWNAQHWLBDJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-23(2)16-11-9-15(10-12-16)6-5-13-21-19(24)14-26-20-22-17-7-3-4-8-18(17)25-20/h3-4,7-12H,13-14H2,1-2H3,(H,21,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide has a molecular weight of 365.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 90551752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).