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

C22H26N6O3S — CID 92883535

IUPAC(3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@@H](C(=O)NC)C3)sc2c1=O
InChIInChI=1S/C22H26N6O3S/c1-3-14-7-4-5-9-16(14)25-17(29)12-28-13-24-19-18(21(28)31)32-22(26-19)27-10-6-8-15(11-27)20(30)23-2/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3,(H,23,30)(H,25,29)/t15-/m1/s1
InChIKeyZRRBSVPFOFWIMS-OAHLLOKOSA-N
MW454.56 g/mol
LogP2.02
Rot. Bonds6

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

(3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 92883535) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID92883535
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name(3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@@H](C(=O)NC)C3)sc2c1=O
InChIInChI=1S/C22H26N6O3S/c1-3-14-7-4-5-9-16(14)25-17(29)12-28-13-24-19-18(21(28)31)32-22(26-19)27-10-6-8-15(11-27)20(30)23-2/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3,(H,23,30)(H,25,29)/t15-/m1/s1
InChIKeyZRRBSVPFOFWIMS-OAHLLOKOSA-N
XLogP2.02
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-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-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 95394470
(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-(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-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391148
(3R)-1-[6-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883595
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
(3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 95182721
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
ethyl 4-[[2-[2-[3-(methylcarbamoyl)piperidin-1-yl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-6-yl]acetyl]amino]benzoate
CID 46391149

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is CCc1ccccc1NC(=O)Cn1cnc2nc(N3CCC[C@@H](C(=O)NC)C3)sc2c1=O.
What is the InChIKey of (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is ZRRBSVPFOFWIMS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-3-14-7-4-5-9-16(14)25-17(29)12-28-13-24-19-18(21(28)31)32-22(26-19)27-10-6-8-15(11-27)20(30)23-2/h4-5,7,9,13,15H,3,6,8,10-12H2,1-2H3,(H,23,30)(H,25,29)/t15-/m1/s1.
What are the key properties of (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
(3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 92883535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).