N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide

C21H23FN6O3S — CID 46391200

IUPACN-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4F)c(=O)c3s2)C1
InChIInChI=1S/C21H23FN6O3S/c1-2-23-19(30)13-6-5-9-27(10-13)21-26-18-17(32-21)20(31)28(12-24-18)11-16(29)25-15-8-4-3-7-14(15)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,23,30)(H,25,29)
InChIKeyWJOYXGLSBDWHNP-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.98
Rot. Bonds6

About N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide

N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 46391200) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID46391200
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC NameN-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESCCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4F)c(=O)c3s2)C1
InChIInChI=1S/C21H23FN6O3S/c1-2-23-19(30)13-6-5-9-27(10-13)21-26-18-17(32-21)20(31)28(12-24-18)11-16(29)25-15-8-4-3-7-14(15)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,23,30)(H,25,29)
InChIKeyWJOYXGLSBDWHNP-UHFFFAOYSA-N
XLogP1.98
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 46391200) is N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is CCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4F)c(=O)c3s2)C1.
What is the InChIKey of N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is WJOYXGLSBDWHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-2-23-19(30)13-6-5-9-27(10-13)21-26-18-17(32-21)20(31)28(12-24-18)11-16(29)25-15-8-4-3-7-14(15)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,23,30)(H,25,29).
What are the key properties of N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[6-[2-(2-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 46391200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).