1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

C21H23FN6O3S — CID 46391166

IUPAC1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4C)c(=O)c3s2)C1
InChIInChI=1S/C21H23FN6O3S/c1-12-5-6-14(22)8-15(12)25-16(29)10-28-11-24-18-17(20(28)31)32-21(26-18)27-7-3-4-13(9-27)19(30)23-2/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,30)(H,25,29)
InChIKeySPIDQIVEPCOGOS-UHFFFAOYSA-N
MW458.52 g/mol
LogP1.90
Rot. Bonds5

About 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide

1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 46391166) has the molecular formula C21H23FN6O3S and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID46391166
Molecular FormulaC21H23FN6O3S
Molecular Weight458.52 g/mol
Exact Mass458.15
IUPAC Name1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4C)c(=O)c3s2)C1
InChIInChI=1S/C21H23FN6O3S/c1-12-5-6-14(22)8-15(12)25-16(29)10-28-11-24-18-17(20(28)31)32-21(26-18)27-7-3-4-13(9-27)19(30)23-2/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,30)(H,25,29)
InChIKeySPIDQIVEPCOGOS-UHFFFAOYSA-N
XLogP1.90
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-[6-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883523
1-[6-[2-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 46391210
N-cyclopropyl-1-[6-[2-(2,5-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46391379
(3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883535
1-[6-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391153
N-methyl-1-[7-oxo-6-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 46391164
(3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883558
N-(2,5-difluorophenyl)-2-[2-[(3S)-3-methylpiperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 95182103
1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391188
(3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883923
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
1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391148

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (CID 46391166) is 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is CNC(=O)C1CCCN(c2nc3ncn(CC(=O)Nc4cc(F)ccc4C)c(=O)c3s2)C1.
What is the InChIKey of 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is SPIDQIVEPCOGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3S/c1-12-5-6-14(22)8-15(12)25-16(29)10-28-11-24-18-17(20(28)31)32-21(26-18)27-7-3-4-13(9-27)19(30)23-2/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,23,30)(H,25,29).
What are the key properties of 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 46391166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).