N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide

C31H35N5O4 — CID 23966557

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C31H35N5O4/c1-40-26-10-5-9-24(21-26)30(38)36-19-17-34(18-20-36)28-12-11-25(31(39)35-15-6-13-32-14-16-35)22-27(28)33-29(37)23-7-3-2-4-8-23/h2-5,7-12,21-22,32H,6,13-20H2,1H3,(H,33,37)
InChIKeyHFYSKWFLNRSSAI-UHFFFAOYSA-N
MW541.65 g/mol
LogP3.35
Rot. Bonds6

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 23966557) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
PubChem CID23966557
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C31H35N5O4/c1-40-26-10-5-9-24(21-26)30(38)36-19-17-34(18-20-36)28-12-11-25(31(39)35-15-6-13-32-14-16-35)22-27(28)33-29(37)23-7-3-2-4-8-23/h2-5,7-12,21-22,32H,6,13-20H2,1H3,(H,33,37)
InChIKeyHFYSKWFLNRSSAI-UHFFFAOYSA-N
XLogP3.35
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(1,4-diazepane-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23849519
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23878220
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
CID 23731943
N-[2-(4-benzoyl-1,4-diazepan-1-yl)-5-(piperazine-1-carbonyl)phenyl]pyridine-3-carboxamide
CID 23740446
4-tert-butyl-N-[2-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23882847
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
N-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 23763411
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]-4-fluorobenzamide
CID 23877457
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]phenyl]-3-fluorobenzamide
CID 23961676
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide (CID 23966557) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide is COc1cccc(C(=O)N2CCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)c3ccccc3)CC2)c1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is HFYSKWFLNRSSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-40-26-10-5-9-24(21-26)30(38)36-19-17-34(18-20-36)28-12-11-25(31(39)35-15-6-13-32-14-16-35)22-27(28)33-29(37)23-7-3-2-4-8-23/h2-5,7-12,21-22,32H,6,13-20H2,1H3,(H,33,37).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 541.65 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 23966557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).