N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide

C28H27N5O3 — CID 142608108

IUPACN-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide
SMILESC#CCOCCOc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(C#N)cn4)CC3)cc2)cc1
InChIInChI=1S/C28H27N5O3/c1-2-17-35-18-19-36-26-10-4-23(5-11-26)28(34)31-24-6-8-25(9-7-24)32-13-15-33(16-14-32)27-12-3-22(20-29)21-30-27/h1,3-12,21H,13-19H2,(H,31,34)
InChIKeyIMGSDRQQWFBESV-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.56
Rot. Bonds9

About N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide

N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide (PubChem CID 142608108) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide
PubChem CID142608108
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC NameN-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide
SMILESC#CCOCCOc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(C#N)cn4)CC3)cc2)cc1
InChIInChI=1S/C28H27N5O3/c1-2-17-35-18-19-36-26-10-4-23(5-11-26)28(34)31-24-6-8-25(9-7-24)32-13-15-33(16-14-32)27-12-3-22(20-29)21-30-27/h1,3-12,21H,13-19H2,(H,31,34)
InChIKeyIMGSDRQQWFBESV-UHFFFAOYSA-N
XLogP3.56
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-4-[2-(2-fluoroethoxy)ethoxy]benzamide
CID 142608248
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-3-[2-(2-fluoroethoxy)ethoxy]benzamide
CID 175052415
ethane;4-[2-(2-hydroxyethoxy)ethoxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 142608117
N-[4-[4-(4-cyanophenyl)piperazin-1-yl]phenyl]-5-methoxypyridine-2-carboxamide
CID 142608157
4-butoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 2269315
2-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 133272011
4-ethoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 41303356
N-(3-cyanophenyl)-6-(4-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 109159609
6-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 10025889
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109270322
N-(4-ethoxyphenyl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 17454919
4-cyano-N-[2-(4-phenylpiperazin-1-yl)pyrimidin-5-yl]benzamide
CID 122299333

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide?
The IUPAC name of N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide (CID 142608108) is N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide.
What is the SMILES notation for N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide?
The canonical SMILES for N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide is C#CCOCCOc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(C#N)cn4)CC3)cc2)cc1.
What is the InChIKey of N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide?
The InChIKey is IMGSDRQQWFBESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-2-17-35-18-19-36-26-10-4-23(5-11-26)28(34)31-24-6-8-25(9-7-24)32-13-15-33(16-14-32)27-12-3-22(20-29)21-30-27/h1,3-12,21H,13-19H2,(H,31,34).
What are the key properties of N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide?
N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide has a molecular weight of 481.56 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]phenyl]-4-(2-prop-2-ynoxyethoxy)benzamide is sourced from PubChem (CID 142608108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).