2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide

C17H18N4O3S — CID 121120797

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
SMILESCc1ncn(CCNC(=O)CSc2nc3ccccc3o2)c(=O)c1C
InChIInChI=1S/C17H18N4O3S/c1-11-12(2)19-10-21(16(11)23)8-7-18-15(22)9-25-17-20-13-5-3-4-6-14(13)24-17/h3-6,10H,7-9H2,1-2H3,(H,18,22)
InChIKeyGLCVITDDGWJDHV-UHFFFAOYSA-N
MW358.42 g/mol
LogP1.91
Rot. Bonds6

About 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide (PubChem CID 121120797) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
PubChem CID121120797
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
SMILESCc1ncn(CCNC(=O)CSc2nc3ccccc3o2)c(=O)c1C
InChIInChI=1S/C17H18N4O3S/c1-11-12(2)19-10-21(16(11)23)8-7-18-15(22)9-25-17-20-13-5-3-4-6-14(13)24-17/h3-6,10H,7-9H2,1-2H3,(H,18,22)
InChIKeyGLCVITDDGWJDHV-UHFFFAOYSA-N
XLogP1.91
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzimidazol-1-yl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide
CID 121120794
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-hydroxypropyl)acetamide
CID 5128603
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7696701
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 24644607
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-hydroxypentyl)acetamide
CID 107319253
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-(2-methylphenyl)acetamide
CID 121120778
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]propanamide
CID 121120623
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-hydroxypentyl)acetamide
CID 107300487
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 121120854
4-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 81064879
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-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide (CID 121120797) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide is Cc1ncn(CCNC(=O)CSc2nc3ccccc3o2)c(=O)c1C.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide?
The InChIKey is GLCVITDDGWJDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-11-12(2)19-10-21(16(11)23)8-7-18-15(22)9-25-17-20-13-5-3-4-6-14(13)24-17/h3-6,10H,7-9H2,1-2H3,(H,18,22).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide has a molecular weight of 358.42 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]acetamide is sourced from PubChem (CID 121120797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).