N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide

C20H25FN2OS — CID 984068

IUPACN-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C
InChIInChI=1S/C20H25FN2OS/c1-14-15(2)25-20(18(14)13-23-11-5-3-4-6-12-23)22-19(24)16-7-9-17(21)10-8-16/h7-10H,3-6,11-13H2,1-2H3,(H,22,24)
InChIKeyNIUUWDFMVWJKAN-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.13
Rot. Bonds4

About N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide

N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide (PubChem CID 984068) has the molecular formula C20H25FN2OS and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide
PubChem CID984068
Molecular FormulaC20H25FN2OS
Molecular Weight360.50 g/mol
Exact Mass360.17
IUPAC NameN-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide
SMILESCc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C
InChIInChI=1S/C20H25FN2OS/c1-14-15(2)25-20(18(14)13-23-11-5-3-4-6-12-23)22-19(24)16-7-9-17(21)10-8-16/h7-10H,3-6,11-13H2,1-2H3,(H,22,24)
InChIKeyNIUUWDFMVWJKAN-UHFFFAOYSA-N
XLogP5.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide (CID 984068) is N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide is Cc1sc(NC(=O)c2ccc(F)cc2)c(CN2CCCCCC2)c1C.
What is the InChIKey of N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide?
The InChIKey is NIUUWDFMVWJKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2OS/c1-14-15(2)25-20(18(14)13-23-11-5-3-4-6-12-23)22-19(24)16-7-9-17(21)10-8-16/h7-10H,3-6,11-13H2,1-2H3,(H,22,24).
What are the key properties of N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide?
N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide has a molecular weight of 360.50 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylmethyl)-4,5-dimethylthiophen-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 984068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).