[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C20H23N5O3S — CID 7536388

IUPAC[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C20H23N5O3S/c1-11-13(3)29-19-17(11)18(23-10-24-19)25-6-4-14(5-7-25)20(27)28-9-16(26)15(8-21)12(2)22/h10,14-15,22H,4-7,9H2,1-3H3/b22-12+/t15-/m0/s1
InChIKeyZYGHFKRDGLADGC-OOXYOOLHSA-N
MW413.50 g/mol
LogP2.82
Rot. Bonds6

About [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 7536388) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID7536388
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILES[H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1
InChIInChI=1S/C20H23N5O3S/c1-11-13(3)29-19-17(11)18(23-10-24-19)25-6-4-14(5-7-25)20(27)28-9-16(26)15(8-21)12(2)22/h10,14-15,22H,4-7,9H2,1-3H3/b22-12+/t15-/m0/s1
InChIKeyZYGHFKRDGLADGC-OOXYOOLHSA-N
XLogP2.82
TPSA120.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
2-chloroprop-2-enyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24523683
(2-oxo-2-pyrrolidin-1-ylethyl) 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606723
2-(4-methylphenoxy)ethyl 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561335
[2-(3-methoxyanilino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 55373611
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24606280
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 24684493
N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
CID 56534781
N-(4-acetamidophenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 30266901
[(3S)-2-oxooxolan-3-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7561294
N-(2-amino-2-methylpropyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;hydrochloride
CID 119629198
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-hydroxypropyl)piperidine-4-carboxamide
CID 78855921

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 7536388) is [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is [H]/N=C(\C)[C@H](C#N)C(=O)COC(=O)C1CCN(c2ncnc3sc(C)c(C)c23)CC1.
What is the InChIKey of [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is ZYGHFKRDGLADGC-OOXYOOLHSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-11-13(3)29-19-17(11)18(23-10-24-19)25-6-4-14(5-7-25)20(27)28-9-16(26)15(8-21)12(2)22/h10,14-15,22H,4-7,9H2,1-3H3/b22-12+/t15-/m0/s1.
What are the key properties of [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 413.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 7536388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).