N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine

C13H16ClN3OS — CID 114864502

IUPACN-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1nnc(Sc2cc(Cl)ccc2CNC(C)C)o1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-7-10-4-5-11(14)6-12(10)19-13-17-16-9(3)18-13/h4-6,8,15H,7H2,1-3H3
InChIKeyZKQLEXSLJDBFNC-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.68
Rot. Bonds5

About N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine

N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 114864502) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
PubChem CID114864502
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC NameN-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1nnc(Sc2cc(Cl)ccc2CNC(C)C)o1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-7-10-4-5-11(14)6-12(10)19-13-17-16-9(3)18-13/h4-6,8,15H,7H2,1-3H3
InChIKeyZKQLEXSLJDBFNC-UHFFFAOYSA-N
XLogP3.68
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81160106
N-[[4-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63809489
2-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylethanol
CID 114864407
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114864996
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 114864553
N-[[4-(4-chlorophenyl)sulfanyl-2-methylphenyl]methyl]propan-2-amine
CID 63806775
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 114864751
N-[[4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 106926720
N-methyl-1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 63807547
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63808250
1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82969471
2-[(2-chloro-5-methyl-4-pyridinyl)sulfanyl]-5-methyl-1,3,4-oxadiazole
CID 83267619

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine (CID 114864502) is N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine is Cc1nnc(Sc2cc(Cl)ccc2CNC(C)C)o1.
What is the InChIKey of N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is ZKQLEXSLJDBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)15-7-10-4-5-11(14)6-12(10)19-13-17-16-9(3)18-13/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 297.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 114864502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).