N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide

C21H28N2O3S — CID 16931874

IUPACN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(c2ccsc2)N2CCCCCC2)c(OC)c1
InChIInChI=1S/C21H28N2O3S/c1-25-17-7-8-18(20(13-17)26-2)21(24)22-14-19(16-9-12-27-15-16)23-10-5-3-4-6-11-23/h7-9,12-13,15,19H,3-6,10-11,14H2,1-2H3,(H,22,24)
InChIKeyHOLIVSZXRVFNGP-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide

N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide (PubChem CID 16931874) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
PubChem CID16931874
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCC(c2ccsc2)N2CCCCCC2)c(OC)c1
InChIInChI=1S/C21H28N2O3S/c1-25-17-7-8-18(20(13-17)26-2)21(24)22-14-19(16-9-12-27-15-16)23-10-5-3-4-6-11-23/h7-9,12-13,15,19H,3-6,10-11,14H2,1-2H3,(H,22,24)
InChIKeyHOLIVSZXRVFNGP-UHFFFAOYSA-N
XLogP4.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-dimethoxy-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 9119908
2,3,4-trimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931575
3,5-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931236
2,6-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931257
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 16931779
2,4-dimethoxy-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 43006298
[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate
CID 16931836
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
CID 16931838
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-difluorobenzamide
CID 16931867
2-(4-methoxyphenoxy)-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)acetamide
CID 16931623
N'-(3-methoxyphenyl)-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)oxamide
CID 16932195
4-ethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931313

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide (CID 16931874) is N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide is COc1ccc(C(=O)NCC(c2ccsc2)N2CCCCCC2)c(OC)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide?
The InChIKey is HOLIVSZXRVFNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-25-17-7-8-18(20(13-17)26-2)21(24)22-14-19(16-9-12-27-15-16)23-10-5-3-4-6-11-23/h7-9,12-13,15,19H,3-6,10-11,14H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide?
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide has a molecular weight of 388.53 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 16931874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).