6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine

C16H18N4O2S2 — CID 172839407

IUPAC6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1ncc(-c2ccc3nccc(N)c3c2)s1
InChIInChI=1S/C16H18N4O2S2/c1-24(21,22)7-6-18-10-16-20-9-15(23-16)11-2-3-14-12(8-11)13(17)4-5-19-14/h2-5,8-9,18H,6-7,10H2,1H3,(H2,17,19)
InChIKeyWPAYZAOLABYQNG-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.07
Rot. Bonds6

About 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine

6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine (PubChem CID 172839407) has the molecular formula C16H18N4O2S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine.

Molecular Properties

Compound Name6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine
PubChem CID172839407
Molecular FormulaC16H18N4O2S2
Molecular Weight362.48 g/mol
Exact Mass362.09
IUPAC Name6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine
SMILESCS(=O)(=O)CCNCc1ncc(-c2ccc3nccc(N)c3c2)s1
InChIInChI=1S/C16H18N4O2S2/c1-24(21,22)7-6-18-10-16-20-9-15(23-16)11-2-3-14-12(8-11)13(17)4-5-19-14/h2-5,8-9,18H,6-7,10H2,1H3,(H2,17,19)
InChIKeyWPAYZAOLABYQNG-UHFFFAOYSA-N
XLogP2.07
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine?
The IUPAC name of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine (CID 172839407) is 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine.
What is the SMILES notation for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine?
The canonical SMILES for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine is CS(=O)(=O)CCNCc1ncc(-c2ccc3nccc(N)c3c2)s1.
What is the InChIKey of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine?
The InChIKey is WPAYZAOLABYQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S2/c1-24(21,22)7-6-18-10-16-20-9-15(23-16)11-2-3-14-12(8-11)13(17)4-5-19-14/h2-5,8-9,18H,6-7,10H2,1H3,(H2,17,19).
What are the key properties of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine?
6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine has a molecular weight of 362.48 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-5-yl]quinolin-4-amine is sourced from PubChem (CID 172839407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).