N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H23N5O4S — CID 74925605

IUPACN,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCN1C(=O)N=C(C)C(Cc2nnc(SCC(=O)N(CC)CC)o2)C1=O
InChIInChI=1S/C17H23N5O4S/c1-5-8-22-15(24)12(11(4)18-16(22)25)9-13-19-20-17(26-13)27-10-14(23)21(6-2)7-3/h5,12H,1,6-10H2,2-4H3
InChIKeyKAUKHLWDPFFJRJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.80
Rot. Bonds9

About N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 74925605) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID74925605
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC NameN,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCN1C(=O)N=C(C)C(Cc2nnc(SCC(=O)N(CC)CC)o2)C1=O
InChIInChI=1S/C17H23N5O4S/c1-5-8-22-15(24)12(11(4)18-16(22)25)9-13-19-20-17(26-13)27-10-14(23)21(6-2)7-3/h5,12H,1,6-10H2,2-4H3
InChIKeyKAUKHLWDPFFJRJ-UHFFFAOYSA-N
XLogP1.80
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 74925605) is N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is C=CCN1C(=O)N=C(C)C(Cc2nnc(SCC(=O)N(CC)CC)o2)C1=O.
What is the InChIKey of N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is KAUKHLWDPFFJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-5-8-22-15(24)12(11(4)18-16(22)25)9-13-19-20-17(26-13)27-10-14(23)21(6-2)7-3/h5,12H,1,6-10H2,2-4H3.
What are the key properties of N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 1.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-[(4-methyl-2,6-dioxo-1-prop-2-enyl-5H-pyrimidin-5-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 74925605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).