2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide

C21H23N5O2 — CID 167755281

IUPAC2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESC#Cc1ccc(NC(=O)CN2CCCN(c3ncccc3C(N)=O)CC2)cc1
InChIInChI=1S/C21H23N5O2/c1-2-16-6-8-17(9-7-16)24-19(27)15-25-11-4-12-26(14-13-25)21-18(20(22)28)5-3-10-23-21/h1,3,5-10H,4,11-15H2,(H2,22,28)(H,24,27)
InChIKeyYXZUTNJKXODOIH-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.31
Rot. Bonds5

About 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide

2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide (PubChem CID 167755281) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide
PubChem CID167755281
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESC#Cc1ccc(NC(=O)CN2CCCN(c3ncccc3C(N)=O)CC2)cc1
InChIInChI=1S/C21H23N5O2/c1-2-16-6-8-17(9-7-16)24-19(27)15-25-11-4-12-26(14-13-25)21-18(20(22)28)5-3-10-23-21/h1,3,5-10H,4,11-15H2,(H2,22,28)(H,24,27)
InChIKeyYXZUTNJKXODOIH-UHFFFAOYSA-N
XLogP1.31
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 31536358
2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyridine-3-carboxamide
CID 78845354
2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxamide
CID 30756321
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 10337040
N-(4-ethynylphenyl)-2-morpholin-4-ylacetamide
CID 46844280
2-[[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzamide
CID 22199066
2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 68872500
N-(4-bromophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6468098
N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
2-[4-[(4-hydroxyphenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 86805748
2-amino-N-[4-[[2-(azocan-1-yl)acetyl]amino]phenyl]benzamide
CID 119946943
N-[4-(methylcarbamoyl)phenyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 26785735

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide (CID 167755281) is 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide is C#Cc1ccc(NC(=O)CN2CCCN(c3ncccc3C(N)=O)CC2)cc1.
What is the InChIKey of 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The InChIKey is YXZUTNJKXODOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-16-6-8-17(9-7-16)24-19(27)15-25-11-4-12-26(14-13-25)21-18(20(22)28)5-3-10-23-21/h1,3,5-10H,4,11-15H2,(H2,22,28)(H,24,27).
What are the key properties of 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide?
2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethynylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 167755281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).