2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide

C17H18N4O4S — CID 1409083

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide
SMILESCC(C)Cn1c(NC(=O)CSc2nc3ccccc3o2)cc(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4S/c1-10(2)8-21-13(7-14(22)20-16(21)24)19-15(23)9-26-17-18-11-5-3-4-6-12(11)25-17/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyJEOOQWRJBPLZCM-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.06
Rot. Bonds6

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

2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide (PubChem CID 1409083) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide
PubChem CID1409083
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide
SMILESCC(C)Cn1c(NC(=O)CSc2nc3ccccc3o2)cc(=O)[nH]c1=O
InChIInChI=1S/C17H18N4O4S/c1-10(2)8-21-13(7-14(22)20-16(21)24)19-15(23)9-26-17-18-11-5-3-4-6-12(11)25-17/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,20,22,24)
InChIKeyJEOOQWRJBPLZCM-UHFFFAOYSA-N
XLogP2.06
TPSA109.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-benzyl-2,6-dioxopyrimidin-4-yl)acetamide
CID 1409105
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide
CID 22592140
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(3-methylphenyl)acetamide
CID 742356
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418
N-[1-(1-benzofuran-2-yl)ethyl]-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 46828655
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7696701
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
(2R)-2-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 79009461
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-chlorophenyl)acetamide
CID 708751
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
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716324

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide (CID 1409083) is 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide is CC(C)Cn1c(NC(=O)CSc2nc3ccccc3o2)cc(=O)[nH]c1=O.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
The InChIKey is JEOOQWRJBPLZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10(2)8-21-13(7-14(22)20-16(21)24)19-15(23)9-26-17-18-11-5-3-4-6-12(11)25-17/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,20,22,24).
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide has a molecular weight of 374.42 g/mol, XLogP of 2.06, 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-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 1409083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).