N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine

C18H18BrN3OS — CID 16660845

IUPACN-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)c1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1
InChIInChI=1S/C18H18BrN3OS/c1-12(2)15-11-24-18(21-15)22-17-16(8-14(19)9-20-17)23-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,20,21,22)
InChIKeyNZMWQGDXPMBLLS-UHFFFAOYSA-N
MW404.33 g/mol
LogP5.75
Rot. Bonds6

About N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine

N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 16660845) has the molecular formula C18H18BrN3OS and a molecular weight of 404.33 g/mol. Its IUPAC name is N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine
PubChem CID16660845
Molecular FormulaC18H18BrN3OS
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC NameN-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine
SMILESCC(C)c1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1
InChIInChI=1S/C18H18BrN3OS/c1-12(2)15-11-24-18(21-15)22-17-16(8-14(19)9-20-17)23-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,20,21,22)
InChIKeyNZMWQGDXPMBLLS-UHFFFAOYSA-N
XLogP5.75
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine (CID 16660845) is N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine is CC(C)c1csc(Nc2ncc(Br)cc2OCc2ccccc2)n1.
What is the InChIKey of N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is NZMWQGDXPMBLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3OS/c1-12(2)15-11-24-18(21-15)22-17-16(8-14(19)9-20-17)23-10-13-6-4-3-5-7-13/h3-9,11-12H,10H2,1-2H3,(H,20,21,22).
What are the key properties of N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine?
N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 404.33 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-phenylmethoxy-2-pyridinyl)-4-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 16660845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).