4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine

C17H13BrN4S — CID 139972645

IUPAC4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(-c3c[nH]c4ccc(Br)cc34)cs2)cn1
InChIInChI=1S/C17H13BrN4S/c1-10-2-4-12(7-19-10)21-17-22-16(9-23-17)14-8-20-15-5-3-11(18)6-13(14)15/h2-9,20H,1H3,(H,21,22)
InChIKeyROUQUTMIIHNLTO-UHFFFAOYSA-N
MW385.29 g/mol
LogP5.50
Rot. Bonds3

About 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine

4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine (PubChem CID 139972645) has the molecular formula C17H13BrN4S and a molecular weight of 385.29 g/mol. Its IUPAC name is 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine
PubChem CID139972645
Molecular FormulaC17H13BrN4S
Molecular Weight385.29 g/mol
Exact Mass384.00
IUPAC Name4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(-c3c[nH]c4ccc(Br)cc34)cs2)cn1
InChIInChI=1S/C17H13BrN4S/c1-10-2-4-12(7-19-10)21-17-22-16(9-23-17)14-8-20-15-5-3-11(18)6-13(14)15/h2-9,20H,1H3,(H,21,22)
InChIKeyROUQUTMIIHNLTO-UHFFFAOYSA-N
XLogP5.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.29
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine (CID 139972645) is 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(-c3c[nH]c4ccc(Br)cc34)cs2)cn1.
What is the InChIKey of 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine?
The InChIKey is ROUQUTMIIHNLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4S/c1-10-2-4-12(7-19-10)21-17-22-16(9-23-17)14-8-20-15-5-3-11(18)6-13(14)15/h2-9,20H,1H3,(H,21,22).
What are the key properties of 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine?
4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine has a molecular weight of 385.29 g/mol, XLogP of 5.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1H-indol-3-yl)-N-(6-methyl-3-pyridinyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 139972645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).