[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate

C21H26N2O3S — CID 16931836

IUPAC[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C21H26N2O3S/c1-16(24)26-20-9-5-4-8-18(20)21(25)22-14-19(17-10-13-27-15-17)23-11-6-2-3-7-12-23/h4-5,8-10,13,15,19H,2-3,6-7,11-12,14H2,1H3,(H,22,25)
InChIKeyTVKMDJUSOVEYQA-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.02
Rot. Bonds6

About [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate

[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate (PubChem CID 16931836) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate
PubChem CID16931836
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCC(c1ccsc1)N1CCCCCC1
InChIInChI=1S/C21H26N2O3S/c1-16(24)26-20-9-5-4-8-18(20)21(25)22-14-19(17-10-13-27-15-17)23-11-6-2-3-7-12-23/h4-5,8-10,13,15,19H,2-3,6-7,11-12,14H2,1H3,(H,22,25)
InChIKeyTVKMDJUSOVEYQA-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-morpholin-4-yl-2-thiophen-3-ylethyl)carbamoyl]phenyl] acetate
CID 16931699
2,6-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931257
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]benzamide
CID 16931885
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dimethoxybenzamide
CID 16931874
2,3,4-trimethoxy-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931575
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-difluorobenzamide
CID 16931867
N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]thiophene-2-carboxamide
CID 40847538
N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)propanamide
CID 16931322
N-[2-(azepan-1-yl)-2-thiophen-3-ylethyl]-2,4-dichlorobenzamide
CID 16931838
3,5-dimethoxy-N-(2-piperidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931236
2-methyl-N-(2-morpholin-4-yl-2-thiophen-3-ylethyl)benzamide
CID 16931649
2-ethoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)benzamide
CID 45155494

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate (CID 16931836) is [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NCC(c1ccsc1)N1CCCCCC1.
What is the InChIKey of [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate?
The InChIKey is TVKMDJUSOVEYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16(24)26-20-9-5-4-8-18(20)21(25)22-14-19(17-10-13-27-15-17)23-11-6-2-3-7-12-23/h4-5,8-10,13,15,19H,2-3,6-7,11-12,14H2,1H3,(H,22,25).
What are the key properties of [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate?
[2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate has a molecular weight of 386.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(azepan-1-yl)-2-thiophen-3-ylethyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 16931836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).