N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine

C16H21FN2OS — CID 106923276

IUPACN-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2nc(C)c(C)o2)c(F)c1
InChIInChI=1S/C16H21FN2OS/c1-5-8-18-11(3)13-6-7-15(14(17)9-13)21-16-19-10(2)12(4)20-16/h6-7,9,11,18H,5,8H2,1-4H3
InChIKeyNBONVHDHAPWHDF-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.64
Rot. Bonds6

About N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine

N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine (PubChem CID 106923276) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine
PubChem CID106923276
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC NameN-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Sc2nc(C)c(C)o2)c(F)c1
InChIInChI=1S/C16H21FN2OS/c1-5-8-18-11(3)13-6-7-15(14(17)9-13)21-16-19-10(2)12(4)20-16/h6-7,9,11,18H,5,8H2,1-4H3
InChIKeyNBONVHDHAPWHDF-UHFFFAOYSA-N
XLogP4.64
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine (CID 106923276) is N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Sc2nc(C)c(C)o2)c(F)c1.
What is the InChIKey of N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine?
The InChIKey is NBONVHDHAPWHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-5-8-18-11(3)13-6-7-15(14(17)9-13)21-16-19-10(2)12(4)20-16/h6-7,9,11,18H,5,8H2,1-4H3.
What are the key properties of N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine?
N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine has a molecular weight of 308.42 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorophenyl]ethyl]propan-1-amine is sourced from PubChem (CID 106923276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).