N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline

C13H10BrN3OS — CID 28972991

IUPACN-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
SMILESBrc1csc(CNc2cccc(-c3nnco3)c2)c1
InChIInChI=1S/C13H10BrN3OS/c14-10-5-12(19-7-10)6-15-11-3-1-2-9(4-11)13-17-16-8-18-13/h1-5,7-8,15H,6H2
InChIKeyHNRPCWFWGDBXFT-UHFFFAOYSA-N
MW336.21 g/mol
LogP4.17
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline

N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline (PubChem CID 28972991) has the molecular formula C13H10BrN3OS and a molecular weight of 336.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
PubChem CID28972991
Molecular FormulaC13H10BrN3OS
Molecular Weight336.21 g/mol
Exact Mass334.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline
SMILESBrc1csc(CNc2cccc(-c3nnco3)c2)c1
InChIInChI=1S/C13H10BrN3OS/c14-10-5-12(19-7-10)6-15-11-3-1-2-9(4-11)13-17-16-8-18-13/h1-5,7-8,15H,6H2
InChIKeyHNRPCWFWGDBXFT-UHFFFAOYSA-N
XLogP4.17
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline (CID 28972991) is N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline is Brc1csc(CNc2cccc(-c3nnco3)c2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is HNRPCWFWGDBXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3OS/c14-10-5-12(19-7-10)6-15-11-3-1-2-9(4-11)13-17-16-8-18-13/h1-5,7-8,15H,6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 336.21 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-3-(1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 28972991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).