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

C13H16ClN3OS — CID 81160106

IUPACN-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1nnc(Sc2ccc(CNC(C)C)cc2Cl)o1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-7-10-4-5-12(11(14)6-10)19-13-17-16-9(3)18-13/h4-6,8,15H,7H2,1-3H3
InChIKeyWLHOXHTVUBFRPG-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.68
Rot. Bonds5

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

N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 81160106) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
PubChem CID81160106
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC NameN-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
SMILESCc1nnc(Sc2ccc(CNC(C)C)cc2Cl)o1
InChIInChI=1S/C13H16ClN3OS/c1-8(2)15-7-10-4-5-12(11(14)6-10)19-13-17-16-9(3)18-13/h4-6,8,15H,7H2,1-3H3
InChIKeyWLHOXHTVUBFRPG-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-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine with MolForge

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Related Compounds

N-[[4-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 114864502
N-[[3-chloro-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81160313
N-methyl-1-[3-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 63807547
N-[[3-chloro-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81159845
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
N-[[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160093
N-[[3-chloro-4-(1-methylpyrazol-4-yl)sulfanylphenyl]methyl]propan-2-amine
CID 81159409
N-[[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60880953
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 81159074
1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82969471
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160678
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine (CID 81160106) is N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine is Cc1nnc(Sc2ccc(CNC(C)C)cc2Cl)o1.
What is the InChIKey of N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is WLHOXHTVUBFRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-8(2)15-7-10-4-5-12(11(14)6-10)19-13-17-16-9(3)18-13/h4-6,8,15H,7H2,1-3H3.
What are the key properties of N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-[(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-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 81160106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).