5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine

C16H20BrN3OS — CID 120904049

IUPAC5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN(Cc2cccc(Br)c2)C2CCOCC2)s1
InChIInChI=1S/C16H20BrN3OS/c17-13-3-1-2-12(8-13)10-20(14-4-6-21-7-5-14)11-15-9-19-16(18)22-15/h1-3,8-9,14H,4-7,10-11H2,(H2,18,19)
InChIKeyKXXFSRDNRQRGFJ-UHFFFAOYSA-N
MW382.33 g/mol
LogP3.67
Rot. Bonds5

About 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine

5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine (PubChem CID 120904049) has the molecular formula C16H20BrN3OS and a molecular weight of 382.33 g/mol. Its IUPAC name is 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine
PubChem CID120904049
Molecular FormulaC16H20BrN3OS
Molecular Weight382.33 g/mol
Exact Mass381.05
IUPAC Name5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine
SMILESNc1ncc(CN(Cc2cccc(Br)c2)C2CCOCC2)s1
InChIInChI=1S/C16H20BrN3OS/c17-13-3-1-2-12(8-13)10-20(14-4-6-21-7-5-14)11-15-9-19-16(18)22-15/h1-3,8-9,14H,4-7,10-11H2,(H2,18,19)
InChIKeyKXXFSRDNRQRGFJ-UHFFFAOYSA-N
XLogP3.67
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine (CID 120904049) is 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine is Nc1ncc(CN(Cc2cccc(Br)c2)C2CCOCC2)s1.
What is the InChIKey of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine?
The InChIKey is KXXFSRDNRQRGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3OS/c17-13-3-1-2-12(8-13)10-20(14-4-6-21-7-5-14)11-15-9-19-16(18)22-15/h1-3,8-9,14H,4-7,10-11H2,(H2,18,19).
What are the key properties of 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine?
5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine has a molecular weight of 382.33 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-bromophenyl)methyl-(oxan-4-yl)amino]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 120904049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).