N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide

C30H37Cl2N5O3 — CID 23877043

IUPACN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C1CCCCC1
InChIInChI=1S/C30H37Cl2N5O3/c31-23-8-9-24(25(32)20-23)30(40)37-17-15-35(16-18-37)27-10-7-22(29(39)36-13-4-11-33-12-14-36)19-26(27)34-28(38)21-5-2-1-3-6-21/h7-10,19-21,33H,1-6,11-18H2,(H,34,38)
InChIKeySBAUUXZHYVWXCT-UHFFFAOYSA-N
MW586.56 g/mol
LogP4.91
Rot. Bonds5

About N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide

N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide (PubChem CID 23877043) has the molecular formula C30H37Cl2N5O3 and a molecular weight of 586.56 g/mol. Its IUPAC name is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
PubChem CID23877043
Molecular FormulaC30H37Cl2N5O3
Molecular Weight586.56 g/mol
Exact Mass585.23
IUPAC NameN-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C1CCCCC1
InChIInChI=1S/C30H37Cl2N5O3/c31-23-8-9-24(25(32)20-23)30(40)37-17-15-35(16-18-37)27-10-7-22(29(39)36-13-4-11-33-12-14-36)19-26(27)34-28(38)21-5-2-1-3-6-21/h7-10,19-21,33H,1-6,11-18H2,(H,34,38)
InChIKeySBAUUXZHYVWXCT-UHFFFAOYSA-N
XLogP4.91
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 23823350
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]cyclopropanecarboxamide
CID 23825072
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
CID 23856190
[3-amino-4-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]phenyl]-(1,4-diazepan-1-yl)methanone
CID 23878935
N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23800085
N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 23761958
3-chloro-N-[2-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881997
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-2-phenylacetamide
CID 23791843
N-[2-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23937986
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123
N-[2-[4-(3-chlorobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-3,3-dimethylbutanamide
CID 23767695

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide (CID 23877043) is N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide is O=C(Nc1cc(C(=O)N2CCCNCC2)ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1)C1CCCCC1.
What is the InChIKey of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide?
The InChIKey is SBAUUXZHYVWXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N5O3/c31-23-8-9-24(25(32)20-23)30(40)37-17-15-35(16-18-37)27-10-7-22(29(39)36-13-4-11-33-12-14-36)19-26(27)34-28(38)21-5-2-1-3-6-21/h7-10,19-21,33H,1-6,11-18H2,(H,34,38).
What are the key properties of N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide?
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide has a molecular weight of 586.56 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 23877043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).