N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide

C21H28N2O3S — CID 112504783

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(c2cccs2)N2CCCCCC2)c1
InChIInChI=1S/C21H28N2O3S/c1-25-17-12-16(13-18(14-17)26-2)21(24)22-15-19(20-8-7-11-27-20)23-9-5-3-4-6-10-23/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,22,24)
InChIKeyMDOBZQFRVJSMPG-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.11
Rot. Bonds7

About N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide (PubChem CID 112504783) 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-2-ylethyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide
PubChem CID112504783
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCC(c2cccs2)N2CCCCCC2)c1
InChIInChI=1S/C21H28N2O3S/c1-25-17-12-16(13-18(14-17)26-2)21(24)22-15-19(20-8-7-11-27-20)23-9-5-3-4-6-10-23/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,22,24)
InChIKeyMDOBZQFRVJSMPG-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

3-methoxy-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984511
3,4,5-trimethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17014085
3-ethoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 43843143
3,5-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931236
N-[(2R)-2-piperidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34950040
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 35042267
3,5-dimethoxy-N-[2-(2-methylphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 112506440
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-(4-methoxyphenyl)acetamide
CID 35042423
3-chloro-4-methoxy-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 17013147
3,5-difluoro-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]benzamide
CID 34979612
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-4-ethoxybenzamide
CID 17012429
N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-4-propan-2-yloxybenzamide
CID 17012146

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide (CID 112504783) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCC(c2cccs2)N2CCCCCC2)c1.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide?
The InChIKey is MDOBZQFRVJSMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-25-17-12-16(13-18(14-17)26-2)21(24)22-15-19(20-8-7-11-27-20)23-9-5-3-4-6-10-23/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethoxybenzamide?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-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-2-ylethyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 112504783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).