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

C14H17ClN2OS — CID 106926626

IUPACN-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nc(C)co2)c(Cl)c1
InChIInChI=1S/C14H17ClN2OS/c1-3-6-16-8-11-4-5-13(12(15)7-11)19-14-17-10(2)9-18-14/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyDPIGMODDHRFXPE-UHFFFAOYSA-N
MW296.82 g/mol
LogP4.29
Rot. Bonds6

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

N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 106926626) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
PubChem CID106926626
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC NameN-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2nc(C)co2)c(Cl)c1
InChIInChI=1S/C14H17ClN2OS/c1-3-6-16-8-11-4-5-13(12(15)7-11)19-14-17-10(2)9-18-14/h4-5,7,9,16H,3,6,8H2,1-2H3
InChIKeyDPIGMODDHRFXPE-UHFFFAOYSA-N
XLogP4.29
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 81159693
N-[[3-chloro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]methyl]propan-1-amine
CID 81159566
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
CID 106923212
1-[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923038
N-[[3-chloro-4-(3,4-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 81160116
N-[[3-chloro-4-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 81159837
N-[(3-chloro-4-cyclohexylsulfanylphenyl)methyl]propan-1-amine
CID 81159400
N-[[3-chloro-4-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 81160485
2-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-N-propylpropan-1-amine
CID 106924260
N-[(4-bromo-3-chlorophenyl)methyl]propan-1-amine;fluoromethane
CID 142451886
N-[[3-chloro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]propan-2-amine
CID 81160106

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine (CID 106926626) is N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2nc(C)co2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is DPIGMODDHRFXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-3-6-16-8-11-4-5-13(12(15)7-11)19-14-17-10(2)9-18-14/h4-5,7,9,16H,3,6,8H2,1-2H3.
What are the key properties of N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 296.82 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106926626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).