N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide

C27H33N3O2S — CID 71659909

IUPACN-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCOc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C27H33N3O2S/c1-32-26-8-3-2-7-25(26)30-17-6-16-29(18-19-30)15-5-4-14-28-27(31)23-11-9-22(10-12-23)24-13-20-33-21-24/h2-3,7-13,20-21H,4-6,14-19H2,1H3,(H,28,31)
InChIKeyIAXCCAHOKNMOII-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.15
Rot. Bonds9

About N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide

N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 71659909) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID71659909
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC NameN-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESCOc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1
InChIInChI=1S/C27H33N3O2S/c1-32-26-8-3-2-7-25(26)30-17-6-16-29(18-19-30)15-5-4-14-28-27(31)23-11-9-22(10-12-23)24-13-20-33-21-24/h2-3,7-13,20-21H,4-6,14-19H2,1H3,(H,28,31)
InChIKeyIAXCCAHOKNMOII-UHFFFAOYSA-N
XLogP5.15
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 71659909) is N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide is COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(-c3ccsc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is IAXCCAHOKNMOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-32-26-8-3-2-7-25(26)30-17-6-16-29(18-19-30)15-5-4-14-28-27(31)23-11-9-22(10-12-23)24-13-20-33-21-24/h2-3,7-13,20-21H,4-6,14-19H2,1H3,(H,28,31).
What are the key properties of N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 463.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 71659909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).