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

C22H26N6O3S — CID 92883558

IUPAC(3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC)C4)sc3c2=O)cc1
InChIInChI=1S/C22H26N6O3S/c1-3-14-6-8-16(9-7-14)25-17(29)12-28-13-24-19-18(21(28)31)32-22(26-19)27-10-4-5-15(11-27)20(30)23-2/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,23,30)(H,25,29)/t15-/m0/s1
InChIKeyPNLXJZAZAWFXQC-HNNXBMFYSA-N
MW454.56 g/mol
LogP2.02
Rot. Bonds6

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

(3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 92883558) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
PubChem CID92883558
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name(3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
SMILESCCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC)C4)sc3c2=O)cc1
InChIInChI=1S/C22H26N6O3S/c1-3-14-6-8-16(9-7-14)25-17(29)12-28-13-24-19-18(21(28)31)32-22(26-19)27-10-4-5-15(11-27)20(30)23-2/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,23,30)(H,25,29)/t15-/m0/s1
InChIKeyPNLXJZAZAWFXQC-HNNXBMFYSA-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 (3S)-1-[6-[2-(4-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

(3R)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883763
1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 46391274
1-[6-[2-(4-ethoxyanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 46391148
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
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)-1-[6-[2-(2-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide
CID 92883535
(3S)-1-[6-[2-(4-butylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 92883708
(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
(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
(3R)-1-[7-oxo-6-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883817
(3S)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883726

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is CCc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@H](C(=O)NC)C4)sc3c2=O)cc1.
What is the InChIKey of (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
The InChIKey is PNLXJZAZAWFXQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-3-14-6-8-16(9-7-14)25-17(29)12-28-13-24-19-18(21(28)31)32-22(26-19)27-10-4-5-15(11-27)20(30)23-2/h6-9,13,15H,3-5,10-12H2,1-2H3,(H,23,30)(H,25,29)/t15-/m0/s1.
What are the key properties of (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide?
(3S)-1-[6-[2-(4-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 (3S)-1-[6-[2-(4-ethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 92883558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).