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

C22H25FN6O3S — CID 53129061

IUPACN-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(c2nc3ncn(CC(=O)NCc4ccc(F)cc4)c(=O)c3s2)CC1
InChIInChI=1S/C22H25FN6O3S/c1-2-24-20(31)15-7-9-28(10-8-15)22-27-19-18(33-22)21(32)29(13-26-19)12-17(30)25-11-14-3-5-16(23)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,24,31)(H,25,30)
InChIKeyWRKKTWJFOWQKIZ-UHFFFAOYSA-N
MW472.55 g/mol
LogP1.66
Rot. Bonds7

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

N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 53129061) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID53129061
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC NameN-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(c2nc3ncn(CC(=O)NCc4ccc(F)cc4)c(=O)c3s2)CC1
InChIInChI=1S/C22H25FN6O3S/c1-2-24-20(31)15-7-9-28(10-8-15)22-27-19-18(33-22)21(32)29(13-26-19)12-17(30)25-11-14-3-5-16(23)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,24,31)(H,25,30)
InChIKeyWRKKTWJFOWQKIZ-UHFFFAOYSA-N
XLogP1.66
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 53129061) is N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is CCNC(=O)C1CCN(c2nc3ncn(CC(=O)NCc4ccc(F)cc4)c(=O)c3s2)CC1.
What is the InChIKey of N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is WRKKTWJFOWQKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c1-2-24-20(31)15-7-9-28(10-8-15)22-27-19-18(33-22)21(32)29(13-26-19)12-17(30)25-11-14-3-5-16(23)6-4-14/h3-6,13,15H,2,7-12H2,1H3,(H,24,31)(H,25,30).
What are the key properties of N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
N-ethyl-1-[6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 1.66, 7 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-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53129061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).