N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide

C22H28FN3O2S — CID 55830153

IUPACN,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H28FN3O2S/c1-3-25(4-2)21(27)16-24-12-7-13-26(15-14-24)22(28)20-11-10-19(29-20)17-8-5-6-9-18(17)23/h5-6,8-11H,3-4,7,12-16H2,1-2H3
InChIKeyRNKULKPUZVLWLJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.57
Rot. Bonds6

About N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 55830153) has the molecular formula C22H28FN3O2S and a molecular weight of 417.55 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID55830153
Molecular FormulaC22H28FN3O2S
Molecular Weight417.55 g/mol
Exact Mass417.19
IUPAC NameN,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1
InChIInChI=1S/C22H28FN3O2S/c1-3-25(4-2)21(27)16-24-12-7-13-26(15-14-24)22(28)20-11-10-19(29-20)17-8-5-6-9-18(17)23/h5-6,8-11H,3-4,7,12-16H2,1-2H3
InChIKeyRNKULKPUZVLWLJ-UHFFFAOYSA-N
XLogP3.57
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3R)-1-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperidin-3-yl]methyl]butanamide
CID 52513790
N,N-diethyl-2-[4-[1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 112820675
N,N-diethyl-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide chloride
CID 53346983
[5-(2-fluorophenyl)thiophen-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55605013
N,N-diethyl-2-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55642349
2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
N,N-diethyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 78788102
2-[4-[3-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 55631626
N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 60538231
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]piperazin-1-yl]ethanone
CID 86877693
2-[4-(5-chloro-2-hydroxybenzoyl)piperazin-1-yl]-N,N-diethylacetamide
CID 55447068
N,N-diethyl-2-[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55829907

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 55830153) is N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2ccc(-c3ccccc3F)s2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is RNKULKPUZVLWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2S/c1-3-25(4-2)21(27)16-24-12-7-13-26(15-14-24)22(28)20-11-10-19(29-20)17-8-5-6-9-18(17)23/h5-6,8-11H,3-4,7,12-16H2,1-2H3.
What are the key properties of N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[5-(2-fluorophenyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55830153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).