3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C16H20N4O3S — CID 71987260

IUPAC3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(NC(=O)C=Cc2cnc(C(C)(C)C)s2)c(=O)n(C)c1=O
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)14-17-8-10(24-14)6-7-12(21)18-11-9-19(4)15(23)20(5)13(11)22/h6-9H,1-5H3,(H,18,21)
InChIKeyDTQXFKDSHOHFDK-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.49
Rot. Bonds3

About 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 71987260) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID71987260
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCn1cc(NC(=O)C=Cc2cnc(C(C)(C)C)s2)c(=O)n(C)c1=O
InChIInChI=1S/C16H20N4O3S/c1-16(2,3)14-17-8-10(24-14)6-7-12(21)18-11-9-19(4)15(23)20(5)13(11)22/h6-9H,1-5H3,(H,18,21)
InChIKeyDTQXFKDSHOHFDK-UHFFFAOYSA-N
XLogP1.49
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 71987260) is 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is Cn1cc(NC(=O)C=Cc2cnc(C(C)(C)C)s2)c(=O)n(C)c1=O.
What is the InChIKey of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is DTQXFKDSHOHFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-16(2,3)14-17-8-10(24-14)6-7-12(21)18-11-9-19(4)15(23)20(5)13(11)22/h6-9H,1-5H3,(H,18,21).
What are the key properties of 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 348.43 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-1,3-thiazol-5-yl)-N-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 71987260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).