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

C28H26ClN5O3S2 — CID 5329479

IUPACN-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C28H26ClN5O3S2/c1-39(35,36)12-11-30-15-27-34-25(17-38-27)20-7-9-24-22(13-20)28(32-18-31-24)33-21-8-10-26(23(29)14-21)37-16-19-5-3-2-4-6-19/h2-10,13-14,17-18,30H,11-12,15-16H2,1H3,(H,31,32,33)
InChIKeyAXVKGZLOECWENV-UHFFFAOYSA-N
MW580.14 g/mol
LogP5.86
Rot. Bonds11

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

N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (PubChem CID 5329479) has the molecular formula C28H26ClN5O3S2 and a molecular weight of 580.14 g/mol. Its IUPAC name is N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
PubChem CID5329479
Molecular FormulaC28H26ClN5O3S2
Molecular Weight580.14 g/mol
Exact Mass579.12
IUPAC NameN-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine
SMILESCS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIInChI=1S/C28H26ClN5O3S2/c1-39(35,36)12-11-30-15-27-34-25(17-38-27)20-7-9-24-22(13-20)28(32-18-31-24)33-21-8-10-26(23(29)14-21)37-16-19-5-3-2-4-6-19/h2-10,13-14,17-18,30H,11-12,15-16H2,1H3,(H,31,32,33)
InChIKeyAXVKGZLOECWENV-UHFFFAOYSA-N
XLogP5.86
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.14
LogP ≤ 55.86
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 N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine (CID 5329479) is N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1.
What is the InChIKey of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
The InChIKey is AXVKGZLOECWENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3S2/c1-39(35,36)12-11-30-15-27-34-25(17-38-27)20-7-9-24-22(13-20)28(32-18-31-24)33-21-8-10-26(23(29)14-21)37-16-19-5-3-2-4-6-19/h2-10,13-14,17-18,30H,11-12,15-16H2,1H3,(H,31,32,33).
What are the key properties of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine?
N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine has a molecular weight of 580.14 g/mol, XLogP of 5.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 5329479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).