4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide

C25H23N5O3 — CID 56548995

IUPAC4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
SMILESN#Cc1cccnc1N1CCCN(C(=O)c2ccc(Oc3ccc(C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C25H23N5O3/c26-17-20-3-1-12-28-24(20)29-13-2-14-30(16-15-29)25(32)19-6-10-22(11-7-19)33-21-8-4-18(5-9-21)23(27)31/h1,3-12H,2,13-16H2,(H2,27,31)
InChIKeyYMYREEQNTXRHNT-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.20
Rot. Bonds5

About 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide

4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide (PubChem CID 56548995) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
PubChem CID56548995
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
SMILESN#Cc1cccnc1N1CCCN(C(=O)c2ccc(Oc3ccc(C(N)=O)cc3)cc2)CC1
InChIInChI=1S/C25H23N5O3/c26-17-20-3-1-12-28-24(20)29-13-2-14-30(16-15-29)25(32)19-6-10-22(11-7-19)33-21-8-4-18(5-9-21)23(27)31/h1,3-12H,2,13-16H2,(H2,27,31)
InChIKeyYMYREEQNTXRHNT-UHFFFAOYSA-N
XLogP3.20
TPSA112.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]phenoxy]benzamide
CID 56545856
4-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548837
2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
2-[4-[2-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]cyclopropanecarbonyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 166194097
2-[4-(3-methoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 2812131
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
2-[4-(5-ethylfuran-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 56819097
2-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]benzoic acid
CID 2812107
2-[4-(4-bromo-1-methylpyrrole-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86839073
2-[4-(1-benzylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86833369
4-[4-(3-cyano-2-pyridinyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 133468618
phenyl 4-(3-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 51278531

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide (CID 56548995) is 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide is N#Cc1cccnc1N1CCCN(C(=O)c2ccc(Oc3ccc(C(N)=O)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
The InChIKey is YMYREEQNTXRHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c26-17-20-3-1-12-28-24(20)29-13-2-14-30(16-15-29)25(32)19-6-10-22(11-7-19)33-21-8-4-18(5-9-21)23(27)31/h1,3-12H,2,13-16H2,(H2,27,31).
What are the key properties of 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide?
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide has a molecular weight of 441.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide is sourced from PubChem (CID 56548995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).