N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide

C15H17BrFN5O2S — CID 46640552

IUPACN-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1CC1CCCO1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H17BrFN5O2S/c1-9(14(23)18-13-5-4-10(16)7-12(13)17)25-15-19-20-21-22(15)8-11-3-2-6-24-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,23)
InChIKeyVQEZTAUAEXHCST-UHFFFAOYSA-N
MW430.30 g/mol
LogP2.87
Rot. Bonds6

About N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide

N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 46640552) has the molecular formula C15H17BrFN5O2S and a molecular weight of 430.30 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID46640552
Molecular FormulaC15H17BrFN5O2S
Molecular Weight430.30 g/mol
Exact Mass429.03
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCC(Sc1nnnn1CC1CCCO1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C15H17BrFN5O2S/c1-9(14(23)18-13-5-4-10(16)7-12(13)17)25-15-19-20-21-22(15)8-11-3-2-6-24-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,23)
InChIKeyVQEZTAUAEXHCST-UHFFFAOYSA-N
XLogP2.87
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-fluoro-4-methylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640555
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640554
(2R)-N-(3-chloro-4-fluorophenyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 40854441
N-(4-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640350
(2R)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-N-(2-phenylphenyl)propanamide
CID 41119437
(2S)-N-[(2,4-dimethylphenyl)carbamoyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 30603410
(2R)-N-cyclopropyl-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388416
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9452665
N-naphthalen-2-yl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259197
N-(3-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259127
(2S)-N-(1,3-benzodioxol-5-yl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9453942
N-tert-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259252

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide (CID 46640552) is N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide is CC(Sc1nnnn1CC1CCCO1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is VQEZTAUAEXHCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5O2S/c1-9(14(23)18-13-5-4-10(16)7-12(13)17)25-15-19-20-21-22(15)8-11-3-2-6-24-11/h4-5,7,9,11H,2-3,6,8H2,1H3,(H,18,23).
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide?
N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 430.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 46640552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).