N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine

C12H13ClN2OS — CID 106926444

IUPACN-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1Sc1ncco1
InChIInChI=1S/C12H13ClN2OS/c1-2-14-8-9-7-10(13)3-4-11(9)17-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3
InChIKeyTZHUKEHLLCQUQD-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.59
Rot. Bonds5

About N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine

N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 106926444) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID106926444
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC NameN-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1Sc1ncco1
InChIInChI=1S/C12H13ClN2OS/c1-2-14-8-9-7-10(13)3-4-11(9)17-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3
InChIKeyTZHUKEHLLCQUQD-UHFFFAOYSA-N
XLogP3.59
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 106926417
N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864195
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine
CID 114864141
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
N-[[5-bromo-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 114062087
N-[[5-chloro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 106926632
N-[[5-chloro-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]ethanamine
CID 114864111
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
N-[(5-chloro-2-pyridin-4-ylsulfanylphenyl)methyl]propan-1-amine
CID 114865041
N-[[5-methyl-6-(1,3-oxazol-2-ylsulfanyl)-3-pyridinyl]methyl]ethanamine
CID 106926520
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine (CID 106926444) is N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1cc(Cl)ccc1Sc1ncco1.
What is the InChIKey of N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is TZHUKEHLLCQUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-2-14-8-9-7-10(13)3-4-11(9)17-12-15-5-6-16-12/h3-7,14H,2,8H2,1H3.
What are the key properties of N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 268.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 106926444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).