N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide

C17H17BrFN5OS — CID 78880480

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C17H17BrFN5OS/c1-11-21-22-23-24(11)15(10-12-2-4-13(19)5-3-12)17(25)20-9-8-14-6-7-16(18)26-14/h2-7,15H,8-10H2,1H3,(H,20,25)
InChIKeyXRGLEWDOGLYXAR-UHFFFAOYSA-N
MW438.33 g/mol
LogP3.09
Rot. Bonds7

About N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide

N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide (PubChem CID 78880480) has the molecular formula C17H17BrFN5OS and a molecular weight of 438.33 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
PubChem CID78880480
Molecular FormulaC17H17BrFN5OS
Molecular Weight438.33 g/mol
Exact Mass437.03
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide
SMILESCc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCCc1ccc(Br)s1
InChIInChI=1S/C17H17BrFN5OS/c1-11-21-22-23-24(11)15(10-12-2-4-13(19)5-3-12)17(25)20-9-8-14-6-7-16(18)26-14/h2-7,15H,8-10H2,1H3,(H,20,25)
InChIKeyXRGLEWDOGLYXAR-UHFFFAOYSA-N
XLogP3.09
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide (CID 78880480) is N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide is Cc1nnnn1C(Cc1ccc(F)cc1)C(=O)NCCc1ccc(Br)s1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
The InChIKey is XRGLEWDOGLYXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5OS/c1-11-21-22-23-24(11)15(10-12-2-4-13(19)5-3-12)17(25)20-9-8-14-6-7-16(18)26-14/h2-7,15H,8-10H2,1H3,(H,20,25).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide has a molecular weight of 438.33 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-3-(4-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanamide is sourced from PubChem (CID 78880480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).