N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide

C22H29N5O2S — CID 56534781

IUPACN-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(CCC#N)C4CCOCC4)CC3)c2c1C
InChIInChI=1S/C22H29N5O2S/c1-15-16(2)30-21-19(15)20(24-14-25-21)26-10-4-17(5-11-26)22(28)27(9-3-8-23)18-6-12-29-13-7-18/h14,17-18H,3-7,9-13H2,1-2H3
InChIKeyLNUIFVHKPVEYLW-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.45
Rot. Bonds5

About N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide

N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide (PubChem CID 56534781) has the molecular formula C22H29N5O2S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
PubChem CID56534781
Molecular FormulaC22H29N5O2S
Molecular Weight427.57 g/mol
Exact Mass427.20
IUPAC NameN-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(CCC#N)C4CCOCC4)CC3)c2c1C
InChIInChI=1S/C22H29N5O2S/c1-15-16(2)30-21-19(15)20(24-14-25-21)26-10-4-17(5-11-26)22(28)27(9-3-8-23)18-6-12-29-13-7-18/h14,17-18H,3-7,9-13H2,1-2H3
InChIKeyLNUIFVHKPVEYLW-UHFFFAOYSA-N
XLogP3.45
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-butyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 55488411
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methyl-N-phenylpiperidine-4-carboxamide
CID 41466549
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(2-methylpropyl)-N-propan-2-ylpiperidine-4-carboxamide
CID 55602131
3-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propanoic acid
CID 119350896
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(1,1-dioxothiolan-3-yl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 45354369
N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 55375928
[2-(dimethylamino)-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 8606773
N-[2-(dimethylamino)-2-oxoethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 17415814
1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 30270407
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 55595247
N-benzyl-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 9268829
[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7536388

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide (CID 56534781) is N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)N(CCC#N)C4CCOCC4)CC3)c2c1C.
What is the InChIKey of N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide?
The InChIKey is LNUIFVHKPVEYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S/c1-15-16(2)30-21-19(15)20(24-14-25-21)26-10-4-17(5-11-26)22(28)27(9-3-8-23)18-6-12-29-13-7-18/h14,17-18H,3-7,9-13H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide?
N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-(oxan-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 56534781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).