3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

C16H20N4O3S — CID 91780457

IUPAC3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H20N4O3S/c21-13(6-9-20-10-7-14(22)19-16(20)23)17-8-5-15-18-11-3-1-2-4-12(11)24-15/h7,10H,1-6,8-9H2,(H,17,21)(H,19,22,23)
InChIKeyQALQAKCIYKMCND-UHFFFAOYSA-N
MW348.43 g/mol
LogP0.62
Rot. Bonds6

About 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide

3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide (PubChem CID 91780457) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
PubChem CID91780457
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide
SMILESO=C(CCn1ccc(=O)[nH]c1=O)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C16H20N4O3S/c21-13(6-9-20-10-7-14(22)19-16(20)23)17-8-5-15-18-11-3-1-2-4-12(11)24-15/h7,10H,1-6,8-9H2,(H,17,21)(H,19,22,23)
InChIKeyQALQAKCIYKMCND-UHFFFAOYSA-N
XLogP0.62
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The IUPAC name of 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide (CID 91780457) is 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The canonical SMILES for 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide is O=C(CCn1ccc(=O)[nH]c1=O)NCCc1nc2c(s1)CCCC2.
What is the InChIKey of 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
The InChIKey is QALQAKCIYKMCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c21-13(6-9-20-10-7-14(22)19-16(20)23)17-8-5-15-18-11-3-1-2-4-12(11)24-15/h7,10H,1-6,8-9H2,(H,17,21)(H,19,22,23).
What are the key properties of 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide?
3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide has a molecular weight of 348.43 g/mol, XLogP of 0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxopyrimidin-1-yl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propanamide is sourced from PubChem (CID 91780457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).