N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide

C21H24ClN5OS — CID 78898384

IUPACN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H24ClN5OS/c1-15(16-3-5-17(22)6-4-16)25(2)19(28)13-26-8-10-27(11-9-26)20-18-7-12-29-21(18)24-14-23-20/h3-7,12,14-15H,8-11,13H2,1-2H3
InChIKeyANMRHGYFCJPNND-UHFFFAOYSA-N
MW429.98 g/mol
LogP3.69
Rot. Bonds5

About N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide

N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide (PubChem CID 78898384) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
PubChem CID78898384
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
SMILESCC(c1ccc(Cl)cc1)N(C)C(=O)CN1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C21H24ClN5OS/c1-15(16-3-5-17(22)6-4-16)25(2)19(28)13-26-8-10-27(11-9-26)20-18-7-12-29-21(18)24-14-23-20/h3-7,12,14-15H,8-11,13H2,1-2H3
InChIKeyANMRHGYFCJPNND-UHFFFAOYSA-N
XLogP3.69
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide (CID 78898384) is N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide is CC(c1ccc(Cl)cc1)N(C)C(=O)CN1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
The InChIKey is ANMRHGYFCJPNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5OS/c1-15(16-3-5-17(22)6-4-16)25(2)19(28)13-26-8-10-27(11-9-26)20-18-7-12-29-21(18)24-14-23-20/h3-7,12,14-15H,8-11,13H2,1-2H3.
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide?
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide has a molecular weight of 429.98 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 78898384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).