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

C21H23BrN6O3S — CID 95394470

IUPAC(3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4Br)c(=O)c3s2)C1
InChIInChI=1S/C21H23BrN6O3S/c1-2-23-19(30)13-6-5-9-27(10-13)21-26-18-17(32-21)20(31)28(12-24-18)11-16(29)25-15-8-4-3-7-14(15)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,23,30)(H,25,29)/t13-/m0/s1
InChIKeyJKSQEUBBINLHCG-ZDUSSCGKSA-N
MW519.43 g/mol
LogP2.61
Rot. Bonds6

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

(3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (PubChem CID 95394470) has the molecular formula C21H23BrN6O3S and a molecular weight of 519.43 g/mol. Its IUPAC name is (3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
PubChem CID95394470
Molecular FormulaC21H23BrN6O3S
Molecular Weight519.43 g/mol
Exact Mass518.07
IUPAC Name(3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
SMILESCCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4Br)c(=O)c3s2)C1
InChIInChI=1S/C21H23BrN6O3S/c1-2-23-19(30)13-6-5-9-27(10-13)21-26-18-17(32-21)20(31)28(12-24-18)11-16(29)25-15-8-4-3-7-14(15)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,23,30)(H,25,29)/t13-/m0/s1
InChIKeyJKSQEUBBINLHCG-ZDUSSCGKSA-N
XLogP2.61
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
(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
(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-(2,5-difluoroanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 46391210
(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)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide
CID 92883726
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)-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-(3,4-dimethylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 92883649
1-[6-[2-(butan-2-ylamino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 46391238
(3S)-N-ethyl-1-[7-oxo-6-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 95182141
(3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
CID 95182158

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (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) is (3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is CCNC(=O)[C@H]1CCCN(c2nc3ncn(CC(=O)Nc4ccccc4Br)c(=O)c3s2)C1.
What is the InChIKey of (3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is JKSQEUBBINLHCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23BrN6O3S/c1-2-23-19(30)13-6-5-9-27(10-13)21-26-18-17(32-21)20(31)28(12-24-18)11-16(29)25-15-8-4-3-7-14(15)22/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,23,30)(H,25,29)/t13-/m0/s1.
What are the key properties of (3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
(3S)-1-[6-[2-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 519.43 g/mol, XLogP of 2.61, 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-(2-bromoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 95394470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).