6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C28H27N5O3S2 — CID 5329476

IUPAC6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIInChI=1S/C28H27N5O3S2/c1-38(34,35)14-13-29-16-27-33-26(18-37-27)21-7-12-25-24(15-21)28(31-19-30-25)32-22-8-10-23(11-9-22)36-17-20-5-3-2-4-6-20/h2-12,15,18-19,29H,13-14,16-17H2,1H3,(H,30,31,32)
InChIKeyGSPYOWLUBSMHCV-UHFFFAOYSA-N
MW545.69 g/mol
LogP5.21
Rot. Bonds11

About 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 5329476) has the molecular formula C28H27N5O3S2 and a molecular weight of 545.69 g/mol. Its IUPAC name is 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID5329476
Molecular FormulaC28H27N5O3S2
Molecular Weight545.69 g/mol
Exact Mass545.16
IUPAC Name6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIInChI=1S/C28H27N5O3S2/c1-38(34,35)14-13-29-16-27-33-26(18-37-27)21-7-12-25-24(15-21)28(31-19-30-25)32-22-8-10-23(11-9-22)36-17-20-5-3-2-4-6-20/h2-12,15,18-19,29H,13-14,16-17H2,1H3,(H,30,31,32)
InChIKeyGSPYOWLUBSMHCV-UHFFFAOYSA-N
XLogP5.21
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.69
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 5329476) is 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1.
What is the InChIKey of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is GSPYOWLUBSMHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S2/c1-38(34,35)14-13-29-16-27-33-26(18-37-27)21-7-12-25-24(15-21)28(31-19-30-25)32-22-8-10-23(11-9-22)36-17-20-5-3-2-4-6-20/h2-12,15,18-19,29H,13-14,16-17H2,1H3,(H,30,31,32).
What are the key properties of 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 545.69 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 5329476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).