N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide

C21H24N6O4 — CID 166219117

IUPACN-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(NCC(=O)N1CCCN(C(=O)CNC(=O)c2ccncc2)CC1)c1ccncc1
InChIInChI=1S/C21H24N6O4/c28-18(14-24-20(30)16-2-6-22-7-3-16)26-10-1-11-27(13-12-26)19(29)15-25-21(31)17-4-8-23-9-5-17/h2-9H,1,10-15H2,(H,24,30)(H,25,31)
InChIKeyHIUVWEJUYQRSII-UHFFFAOYSA-N
MW424.46 g/mol
LogP-0.30
Rot. Bonds6

About N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide

N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide (PubChem CID 166219117) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide
PubChem CID166219117
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC NameN-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide
SMILESO=C(NCC(=O)N1CCCN(C(=O)CNC(=O)c2ccncc2)CC1)c1ccncc1
InChIInChI=1S/C21H24N6O4/c28-18(14-24-20(30)16-2-6-22-7-3-16)26-10-1-11-27(13-12-26)19(29)15-25-21(31)17-4-8-23-9-5-17/h2-9H,1,10-15H2,(H,24,30)(H,25,31)
InChIKeyHIUVWEJUYQRSII-UHFFFAOYSA-N
XLogP-0.30
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethyl]-4-phenylbenzamide
CID 35857881
4-(chloromethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 113405963
N-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 38480247
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
4-(aminomethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide;hydrochloride
CID 119277149
3,4-dimethyl-N-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]benzamide
CID 9254212
N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 35615572
[(2R)-1-[2-(pyridine-4-carbonylamino)acetyl]pyrrolidin-2-yl]boronic acid
CID 71655265
4-(2-benzamidoacetyl)-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 110813314
N-[2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-oxoethyl]benzamide
CID 110810039

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide?
The IUPAC name of N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide (CID 166219117) is N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide?
The canonical SMILES for N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide is O=C(NCC(=O)N1CCCN(C(=O)CNC(=O)c2ccncc2)CC1)c1ccncc1.
What is the InChIKey of N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide?
The InChIKey is HIUVWEJUYQRSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c28-18(14-24-20(30)16-2-6-22-7-3-16)26-10-1-11-27(13-12-26)19(29)15-25-21(31)17-4-8-23-9-5-17/h2-9H,1,10-15H2,(H,24,30)(H,25,31).
What are the key properties of N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide?
N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide has a molecular weight of 424.46 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-[2-(pyridine-4-carbonylamino)acetyl]-1,4-diazepan-1-yl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 166219117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).