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

C22H23N7O3S — CID 95182158

IUPAC(3R)-1-[6-[2-(3-cyanoanilino)-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)Nc4cccc(C#N)c4)c(=O)c3s2)C1
InChIInChI=1S/C22H23N7O3S/c1-2-24-20(31)15-6-4-8-28(11-15)22-27-19-18(33-22)21(32)29(13-25-19)12-17(30)26-16-7-3-5-14(9-16)10-23/h3,5,7,9,13,15H,2,4,6,8,11-12H2,1H3,(H,24,31)(H,26,30)/t15-/m1/s1
InChIKeyQNOBGHXOZHUBSY-OAHLLOKOSA-N
MW465.54 g/mol
LogP1.72
Rot. Bonds6

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

(3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (PubChem CID 95182158) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is (3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
PubChem CID95182158
Molecular FormulaC22H23N7O3S
Molecular Weight465.54 g/mol
Exact Mass465.16
IUPAC Name(3R)-1-[6-[2-(3-cyanoanilino)-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)Nc4cccc(C#N)c4)c(=O)c3s2)C1
InChIInChI=1S/C22H23N7O3S/c1-2-24-20(31)15-6-4-8-28(11-15)22-27-19-18(33-22)21(32)29(13-25-19)12-17(30)26-16-7-3-5-14(9-16)10-23/h3,5,7,9,13,15H,2,4,6,8,11-12H2,1H3,(H,24,31)(H,26,30)/t15-/m1/s1
InChIKeyQNOBGHXOZHUBSY-OAHLLOKOSA-N
XLogP1.72
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(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
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
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
(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
(3S)-1-[6-(2-anilino-2-oxoethyl)-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 92883816
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)-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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (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) is (3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[6-[2-(3-cyanoanilino)-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)Nc4cccc(C#N)c4)c(=O)c3s2)C1.
What is the InChIKey of (3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is QNOBGHXOZHUBSY-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-2-24-20(31)15-6-4-8-28(11-15)22-27-19-18(33-22)21(32)29(13-25-19)12-17(30)26-16-7-3-5-14(9-16)10-23/h3,5,7,9,13,15H,2,4,6,8,11-12H2,1H3,(H,24,31)(H,26,30)/t15-/m1/s1.
What are the key properties of (3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?
(3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 465.54 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[6-[2-(3-cyanoanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 95182158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).