N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide

C23H32N2O2S — CID 35042150

IUPACN-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC[C@H](c2cccs2)N2CCCCCC2)c1
InChIInChI=1S/C23H32N2O2S/c1-2-3-15-27-20-11-8-10-19(17-20)23(26)24-18-21(22-12-9-16-28-22)25-13-6-4-5-7-14-25/h8-12,16-17,21H,2-7,13-15,18H2,1H3,(H,24,26)/t21-/m1/s1
InChIKeyISLPUNOKVPIOTD-OAQYLSRUSA-N
MW400.59 g/mol
LogP5.27
Rot. Bonds9

About N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide

N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide (PubChem CID 35042150) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide
PubChem CID35042150
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC NameN-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC[C@H](c2cccs2)N2CCCCCC2)c1
InChIInChI=1S/C23H32N2O2S/c1-2-3-15-27-20-11-8-10-19(17-20)23(26)24-18-21(22-12-9-16-28-22)25-13-6-4-5-7-14-25/h8-12,16-17,21H,2-7,13-15,18H2,1H3,(H,24,26)/t21-/m1/s1
InChIKeyISLPUNOKVPIOTD-OAQYLSRUSA-N
XLogP5.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43843143
4-butoxy-N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35340992
3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984511
3-butoxy-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 45133052
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 17012429
3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17011590
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide;hydrochloride
CID 52984636
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide
CID 112504783
2-butoxy-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 35181744
3-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17012410
N-[2-(4-methylphenyl)-2-piperidin-1-ylethyl]-3-propoxybenzamide
CID 17012220
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide?
The IUPAC name of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide (CID 35042150) is N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide.
What is the SMILES notation for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide?
The canonical SMILES for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)NC[C@H](c2cccs2)N2CCCCCC2)c1.
What is the InChIKey of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide?
The InChIKey is ISLPUNOKVPIOTD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-2-3-15-27-20-11-8-10-19(17-20)23(26)24-18-21(22-12-9-16-28-22)25-13-6-4-5-7-14-25/h8-12,16-17,21H,2-7,13-15,18H2,1H3,(H,24,26)/t21-/m1/s1.
What are the key properties of N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide?
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide has a molecular weight of 400.59 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3-butoxybenzamide is sourced from PubChem (CID 35042150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).