2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide

C20H21N3O5S — CID 7756293

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide
SMILESCCOc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3o2)cc1OCC
InChIInChI=1S/C20H21N3O5S/c1-3-26-16-10-9-13(11-17(16)27-4-2)21-19(25)23-18(24)12-29-20-22-14-7-5-6-8-15(14)28-20/h5-11H,3-4,12H2,1-2H3,(H2,21,23,24,25)
InChIKeyNYUXUXCKGGJLKM-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.07
Rot. Bonds8

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide (PubChem CID 7756293) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide
PubChem CID7756293
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide
SMILESCCOc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3o2)cc1OCC
InChIInChI=1S/C20H21N3O5S/c1-3-26-16-10-9-13(11-17(16)27-4-2)21-19(25)23-18(24)12-29-20-22-14-7-5-6-8-15(14)28-20/h5-11H,3-4,12H2,1-2H3,(H2,21,23,24,25)
InChIKeyNYUXUXCKGGJLKM-UHFFFAOYSA-N
XLogP4.07
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3,4-diethoxyphenyl)carbamoyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7964597
N-[(3,4-diethoxyphenyl)carbamoyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 8605339
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 7756631
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
N-(3,4-diethoxyphenyl)-2-quinolin-2-ylsulfanylacetamide
CID 7755135
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]acetamide
CID 41199431
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide
CID 5299506
N-[(3,4-diethoxyphenyl)carbamoyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7675451
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[4-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 166195351
[2-[(3,4-diethoxyphenyl)carbamoylamino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821118
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide (CID 7756293) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide is CCOc1ccc(NC(=O)NC(=O)CSc2nc3ccccc3o2)cc1OCC.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide?
The InChIKey is NYUXUXCKGGJLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-3-26-16-10-9-13(11-17(16)27-4-2)21-19(25)23-18(24)12-29-20-22-14-7-5-6-8-15(14)28-20/h5-11H,3-4,12H2,1-2H3,(H2,21,23,24,25).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide has a molecular weight of 415.47 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide is sourced from PubChem (CID 7756293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).