[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C26H32N4O3S — CID 24684493

IUPAC[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1
InChIInChI=1S/C26H32N4O3S/c1-16-6-7-21(17(2)12-16)13-29(5)22(31)14-33-26(32)20-8-10-30(11-9-20)24-23-18(3)19(4)34-25(23)28-15-27-24/h6-7,12,15,20H,8-11,13-14H2,1-5H3
InChIKeyMNADYLIUHWSYOW-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.34
Rot. Bonds6

About [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 24684493) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID24684493
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1ccc(CN(C)C(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1
InChIInChI=1S/C26H32N4O3S/c1-16-6-7-21(17(2)12-16)13-29(5)22(31)14-33-26(32)20-8-10-30(11-9-20)24-23-18(3)19(4)34-25(23)28-15-27-24/h6-7,12,15,20H,8-11,13-14H2,1-5H3
InChIKeyMNADYLIUHWSYOW-UHFFFAOYSA-N
XLogP4.34
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
[(3R)-3-cyano-4-imino-2-oxopentyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 7536388
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165
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-methyl-N-phenylpiperidine-4-carboxamide
CID 41466549
N-(4-bromo-2-methylphenyl)-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 47071366
N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
CID 55375928

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 24684493) is [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is Cc1ccc(CN(C)C(=O)COC(=O)C2CCN(c3ncnc4sc(C)c(C)c34)CC2)c(C)c1.
What is the InChIKey of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is MNADYLIUHWSYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-16-6-7-21(17(2)12-16)13-29(5)22(31)14-33-26(32)20-8-10-30(11-9-20)24-23-18(3)19(4)34-25(23)28-15-27-24/h6-7,12,15,20H,8-11,13-14H2,1-5H3.
What are the key properties of [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 24684493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).