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

C22H22FN5O3S — CID 110278235

IUPACN-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(Cn1cnc2nc(N3CCCC(C(=O)NC4CC4)C3)sc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3S/c23-15-5-3-13(4-6-15)17(29)11-28-12-24-19-18(21(28)31)32-22(26-19)27-9-1-2-14(10-27)20(30)25-16-7-8-16/h3-6,12,14,16H,1-2,7-11H2,(H,25,30)
InChIKeyVXRBRMDMIMENLZ-UHFFFAOYSA-N
MW455.52 g/mol
LogP2.37
Rot. Bonds6

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

N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 110278235) has the molecular formula C22H22FN5O3S and a molecular weight of 455.52 g/mol. Its IUPAC name is N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
PubChem CID110278235
Molecular FormulaC22H22FN5O3S
Molecular Weight455.52 g/mol
Exact Mass455.14
IUPAC NameN-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
SMILESO=C(Cn1cnc2nc(N3CCCC(C(=O)NC4CC4)C3)sc2c1=O)c1ccc(F)cc1
InChIInChI=1S/C22H22FN5O3S/c23-15-5-3-13(4-6-15)17(29)11-28-12-24-19-18(21(28)31)32-22(26-19)27-9-1-2-14(10-27)20(30)25-16-7-8-16/h3-6,12,14,16H,1-2,7-11H2,(H,25,30)
InChIKeyVXRBRMDMIMENLZ-UHFFFAOYSA-N
XLogP2.37
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3S)-1-[6-[2-(cyclopentylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-3-carboxamide
CID 92883952
(3S)-N-cyclopropyl-1-[6-[2-(3-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883908
N-cyclopropyl-1-[6-[(3,4-difluorophenyl)methyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 110278241
(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
(3S)-N-cyclopropyl-1-[6-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883964
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
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
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-(4-fluorophenyl)-2-[2-(3-methylpiperidin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 51363498
N-cyclohexyl-2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide
CID 50785191
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
(3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93046448

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The IUPAC name of N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 110278235) is N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The canonical SMILES for N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is O=C(Cn1cnc2nc(N3CCCC(C(=O)NC4CC4)C3)sc2c1=O)c1ccc(F)cc1.
What is the InChIKey of N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
The InChIKey is VXRBRMDMIMENLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3S/c23-15-5-3-13(4-6-15)17(29)11-28-12-24-19-18(21(28)31)32-22(26-19)27-9-1-2-14(10-27)20(30)25-16-7-8-16/h3-6,12,14,16H,1-2,7-11H2,(H,25,30).
What are the key properties of N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?
N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-[6-[2-(4-fluorophenyl)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 110278235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).