N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide

C23H27N5O2 — CID 10001344

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C23H27N5O2/c1-17-20(9-6-10-25-17)22(16-24)27-11-13-28(14-12-27)23(30)15-21(26-18(2)29)19-7-4-3-5-8-19/h3-10,21-22H,11-15H2,1-2H3,(H,26,29)
InChIKeyXDCCRYFQIMDQFH-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.37
Rot. Bonds6

About N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide (PubChem CID 10001344) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
PubChem CID10001344
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1
InChIInChI=1S/C23H27N5O2/c1-17-20(9-6-10-25-17)22(16-24)27-11-13-28(14-12-27)23(30)15-21(26-18(2)29)19-7-4-3-5-8-19/h3-10,21-22H,11-15H2,1-2H3,(H,26,29)
InChIKeyXDCCRYFQIMDQFH-UHFFFAOYSA-N
XLogP2.37
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide (CID 10001344) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide is CC(=O)NC(CC(=O)N1CCN(C(C#N)c2cccnc2C)CC1)c1ccccc1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is XDCCRYFQIMDQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-17-20(9-6-10-25-17)22(16-24)27-11-13-28(14-12-27)23(30)15-21(26-18(2)29)19-7-4-3-5-8-19/h3-10,21-22H,11-15H2,1-2H3,(H,26,29).
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 405.50 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 10001344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).