[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

C24H28N4O3S — CID 55373494

IUPAC[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)OC(C)C(=O)N(C)c4ccccc4)CC3)c2c1C
InChIInChI=1S/C24H28N4O3S/c1-15-17(3)32-22-20(15)21(25-14-26-22)28-12-10-18(11-13-28)24(30)31-16(2)23(29)27(4)19-8-6-5-7-9-19/h5-9,14,16,18H,10-13H2,1-4H3
InChIKeyPRSGRRUAGAFAJZ-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.12
Rot. Bonds5

About [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate

[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 55373494) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID55373494
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
SMILESCc1sc2ncnc(N3CCC(C(=O)OC(C)C(=O)N(C)c4ccccc4)CC3)c2c1C
InChIInChI=1S/C24H28N4O3S/c1-15-17(3)32-22-20(15)21(25-14-26-22)28-12-10-18(11-13-28)24(30)31-16(2)23(29)27(4)19-8-6-5-7-9-19/h5-9,14,16,18H,10-13H2,1-4H3
InChIKeyPRSGRRUAGAFAJZ-UHFFFAOYSA-N
XLogP4.12
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate (CID 55373494) is [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is Cc1sc2ncnc(N3CCC(C(=O)OC(C)C(=O)N(C)c4ccccc4)CC3)c2c1C.
What is the InChIKey of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is PRSGRRUAGAFAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-15-17(3)32-22-20(15)21(25-14-26-22)28-12-10-18(11-13-28)24(30)31-16(2)23(29)27(4)19-8-6-5-7-9-19/h5-9,14,16,18H,10-13H2,1-4H3.
What are the key properties of [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate?
[1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(N-methylanilino)-1-oxopropan-2-yl] 1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 55373494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).