N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide

C23H27ClN4O2S — CID 55375928

IUPACN-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(C)CCOc4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C23H27ClN4O2S/c1-15-16(2)31-22-20(15)21(25-14-26-22)28-10-8-17(9-11-28)23(29)27(3)12-13-30-19-6-4-18(24)5-7-19/h4-7,14,17H,8-13H2,1-3H3
InChIKeyPMTWGUKZHYSLNZ-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.72
Rot. Bonds6

About N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide

N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide (PubChem CID 55375928) has the molecular formula C23H27ClN4O2S and a molecular weight of 459.02 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
PubChem CID55375928
Molecular FormulaC23H27ClN4O2S
Molecular Weight459.02 g/mol
Exact Mass458.15
IUPAC NameN-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide
SMILESCc1sc2ncnc(N3CCC(C(=O)N(C)CCOc4ccc(Cl)cc4)CC3)c2c1C
InChIInChI=1S/C23H27ClN4O2S/c1-15-16(2)31-22-20(15)21(25-14-26-22)28-10-8-17(9-11-28)23(29)27(3)12-13-30-19-6-4-18(24)5-7-19/h4-7,14,17H,8-13H2,1-3H3
InChIKeyPMTWGUKZHYSLNZ-UHFFFAOYSA-N
XLogP4.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide 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 N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide (CID 55375928) is N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide is Cc1sc2ncnc(N3CCC(C(=O)N(C)CCOc4ccc(Cl)cc4)CC3)c2c1C.
What is the InChIKey of N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
The InChIKey is PMTWGUKZHYSLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2S/c1-15-16(2)31-22-20(15)21(25-14-26-22)28-10-8-17(9-11-28)23(29)27(3)12-13-30-19-6-4-18(24)5-7-19/h4-7,14,17H,8-13H2,1-3H3.
What are the key properties of N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide?
N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide has a molecular weight of 459.02 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)ethyl]-1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 55375928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).