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

C26H27N5O3 — CID 10095628

IUPACN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ccoc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O3/c1-19-22(8-5-10-28-19)24(17-27)30-11-13-31(14-12-30)25(32)16-23(20-6-3-2-4-7-20)29-26(33)21-9-15-34-18-21/h2-10,15,18,23-24H,11-14,16H2,1H3,(H,29,33)
InChIKeyVVADGTGRKXUSJW-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.25
Rot. Bonds7

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

N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide (PubChem CID 10095628) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide
PubChem CID10095628
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC NameN-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ccoc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O3/c1-19-22(8-5-10-28-19)24(17-27)30-11-13-31(14-12-30)25(32)16-23(20-6-3-2-4-7-20)29-26(33)21-9-15-34-18-21/h2-10,15,18,23-24H,11-14,16H2,1H3,(H,29,33)
InChIKeyVVADGTGRKXUSJW-UHFFFAOYSA-N
XLogP3.25
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]furan-3-carboxamide?
The IUPAC name of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide (CID 10095628) is N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide.
What is the SMILES notation for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide?
The canonical SMILES for N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(NC(=O)c2ccoc2)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide?
The InChIKey is VVADGTGRKXUSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-19-22(8-5-10-28-19)24(17-27)30-11-13-31(14-12-30)25(32)16-23(20-6-3-2-4-7-20)29-26(33)21-9-15-34-18-21/h2-10,15,18,23-24H,11-14,16H2,1H3,(H,29,33).
What are the key properties of N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide?
N-[3-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-3-oxo-1-phenylpropyl]furan-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]furan-3-carboxamide is sourced from PubChem (CID 10095628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).