N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine

C13H11ClN2OS — CID 106415368

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
SMILESClc1c(CNCc2ccno2)sc2ccccc12
InChIInChI=1S/C13H11ClN2OS/c14-13-10-3-1-2-4-11(10)18-12(13)8-15-7-9-5-6-16-17-9/h1-6,15H,7-8H2
InChIKeyOUKZTBFYJYGBIO-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.83
Rot. Bonds4

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine (PubChem CID 106415368) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
PubChem CID106415368
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine
SMILESClc1c(CNCc2ccno2)sc2ccccc12
InChIInChI=1S/C13H11ClN2OS/c14-13-10-3-1-2-4-11(10)18-12(13)8-15-7-9-5-6-16-17-9/h1-6,15H,7-8H2
InChIKeyOUKZTBFYJYGBIO-UHFFFAOYSA-N
XLogP3.83
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(furan-2-yl)methanamine
CID 60662713
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 61282966
1-(1,2-oxazol-5-yl)-N-(1,2-oxazol-5-ylmethyl)methanamine
CID 165349203
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
CID 63476646
1-(3-chloro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700769
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038812
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 60961374
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 63422998
1-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-methylbutan-2-ol
CID 113237031
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine (CID 106415368) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine is Clc1c(CNCc2ccno2)sc2ccccc12.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
The InChIKey is OUKZTBFYJYGBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c14-13-10-3-1-2-4-11(10)18-12(13)8-15-7-9-5-6-16-17-9/h1-6,15H,7-8H2.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine has a molecular weight of 278.76 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(1,2-oxazol-5-yl)methanamine is sourced from PubChem (CID 106415368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).