N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C20H24FN3O2S — CID 60523998

IUPACN-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(Cc1ccccc1F)C(=O)CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H24FN3O2S/c1-22(13-16-5-2-3-6-18(16)21)19(25)14-23-8-4-9-24(11-10-23)20(26)17-7-12-27-15-17/h2-3,5-7,12,15H,4,8-11,13-14H2,1H3
InChIKeyRSOBKIKCLAQUSZ-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.69
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide

N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 60523998) has the molecular formula C20H24FN3O2S and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID60523998
Molecular FormulaC20H24FN3O2S
Molecular Weight389.50 g/mol
Exact Mass389.16
IUPAC NameN-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(Cc1ccccc1F)C(=O)CN1CCCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C20H24FN3O2S/c1-22(13-16-5-2-3-6-18(16)21)19(25)14-23-8-4-9-24(11-10-23)20(26)17-7-12-27-15-17/h2-3,5-7,12,15H,4,8-11,13-14H2,1H3
InChIKeyRSOBKIKCLAQUSZ-UHFFFAOYSA-N
XLogP2.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 60538231
1-(3,5-dimethylpiperidin-1-yl)-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60523927
thiophen-3-yl-[4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropyl]-1,4-diazepan-1-yl]methanone
CID 124721676
2-(4-benzoyl-1,4-diazepan-1-yl)-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 78897950
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570181
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
N-[(2-fluorophenyl)methyl]-2-(3-formylpiperidin-1-yl)-N-methylacetamide
CID 62654574
[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 17418431
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 90647769
2-(3-aminopyrrolidin-1-yl)-N-[(2-fluorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 119917364
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
[4-(piperidin-4-ylmethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 119930706

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 60523998) is N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide is CN(Cc1ccccc1F)C(=O)CN1CCCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is RSOBKIKCLAQUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S/c1-22(13-16-5-2-3-6-18(16)21)19(25)14-23-8-4-9-24(11-10-23)20(26)17-7-12-27-15-17/h2-3,5-7,12,15H,4,8-11,13-14H2,1H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 389.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-N-methyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 60523998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).