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

C21H22ClFN6O3S — CID 53129062

IUPAC1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H22ClFN6O3S/c1-2-24-19(31)12-5-7-28(8-6-12)21-27-18-17(33-21)20(32)29(11-25-18)10-16(30)26-13-3-4-15(23)14(22)9-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,24,31)(H,26,30)
InChIKeyONMDOZNRUXPODO-UHFFFAOYSA-N
MW492.96 g/mol
LogP2.64
Rot. Bonds6

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

1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide (PubChem CID 53129062) has the molecular formula C21H22ClFN6O3S and a molecular weight of 492.96 g/mol. Its IUPAC name is 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide
PubChem CID53129062
Molecular FormulaC21H22ClFN6O3S
Molecular Weight492.96 g/mol
Exact Mass492.11
IUPAC Name1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c3s2)CC1
InChIInChI=1S/C21H22ClFN6O3S/c1-2-24-19(31)12-5-7-28(8-6-12)21-27-18-17(33-21)20(32)29(11-25-18)10-16(30)26-13-3-4-15(23)14(22)9-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,24,31)(H,26,30)
InChIKeyONMDOZNRUXPODO-UHFFFAOYSA-N
XLogP2.64
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide with MolForge

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Related Compounds

N-ethyl-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 53129021
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
(3R)-1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 92883649
N-(3-chloro-4-methylphenyl)-2-[2-(4-ethylpiperazin-1-yl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20933944
1-[6-[2-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53129142
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-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
CID 50926795
(3R)-N-ethyl-1-[6-[2-(4-methoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883653
(3S)-N-ethyl-1-[6-[2-(3-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 92883674
1-[7-oxo-6-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-4-carboxamide
CID 53129099
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
2-(7-oxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 50784828

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide?
The IUPAC name of 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide (CID 53129062) is 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide is CCNC(=O)C1CCN(c2nc3ncn(CC(=O)Nc4ccc(F)c(Cl)c4)c(=O)c3s2)CC1.
What is the InChIKey of 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide?
The InChIKey is ONMDOZNRUXPODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O3S/c1-2-24-19(31)12-5-7-28(8-6-12)21-27-18-17(33-21)20(32)29(11-25-18)10-16(30)26-13-3-4-15(23)14(22)9-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,24,31)(H,26,30).
What are the key properties of 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide?
1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-4-carboxamide is sourced from PubChem (CID 53129062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).