2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide

C20H16N4O4S — CID 1409105

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H16N4O4S/c25-17-10-16(24(19(27)23-17)11-13-6-2-1-3-7-13)22-18(26)12-29-20-21-14-8-4-5-9-15(14)28-20/h1-10H,11-12H2,(H,22,26)(H,23,25,27)
InChIKeyUMSVUTMSFOJCIO-UHFFFAOYSA-N
MW408.44 g/mol
LogP2.46
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide (PubChem CID 1409105) has the molecular formula C20H16N4O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide
PubChem CID1409105
Molecular FormulaC20H16N4O4S
Molecular Weight408.44 g/mol
Exact Mass408.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide
SMILESO=C(CSc1nc2ccccc2o1)Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1
InChIInChI=1S/C20H16N4O4S/c25-17-10-16(24(19(27)23-17)11-13-6-2-1-3-7-13)22-18(26)12-29-20-21-14-8-4-5-9-15(14)28-20/h1-10H,11-12H2,(H,22,26)(H,23,25,27)
InChIKeyUMSVUTMSFOJCIO-UHFFFAOYSA-N
XLogP2.46
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide
CID 1409083
N-[3-(furan-2-ylmethyl)-2,6-dioxopyrimidin-4-yl]-2-phenylsulfanylacetamide
CID 1409116
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-N-benzylbenzamide
CID 9006473
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloro-3-fluorophenyl)acetamide
CID 1219106
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)acetamide
CID 975863
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]acetamide
CID 8006468
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pyridin-3-ylacetamide
CID 12706412
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2586084
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7696701
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-phenyl-1,3-thiazol-2-yl)acetamide
CID 86979352

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide (CID 1409105) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide is O=C(CSc1nc2ccccc2o1)Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide?
The InChIKey is UMSVUTMSFOJCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4S/c25-17-10-16(24(19(27)23-17)11-13-6-2-1-3-7-13)22-18(26)12-29-20-21-14-8-4-5-9-15(14)28-20/h1-10H,11-12H2,(H,22,26)(H,23,25,27).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide has a molecular weight of 408.44 g/mol, XLogP of 2.46, 6 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-benzyl-2,6-dioxopyrimidin-4-yl)acetamide is sourced from PubChem (CID 1409105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).