6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide

C26H25ClN8O3S — CID 134149339

IUPAC6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)nn1)NO
InChIInChI=1S/C26H25ClN8O3S/c27-20-13-18(6-8-23(20)38-15-25-28-9-11-39-25)31-26-19-12-17(5-7-21(19)29-16-30-26)22-14-35(34-32-22)10-3-1-2-4-24(36)33-37/h5-9,11-14,16,37H,1-4,10,15H2,(H,33,36)(H,29,30,31)
InChIKeyXTWOENWSROIPBI-UHFFFAOYSA-N
MW565.06 g/mol
LogP5.39
Rot. Bonds12

About 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide

6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide (PubChem CID 134149339) has the molecular formula C26H25ClN8O3S and a molecular weight of 565.06 g/mol. Its IUPAC name is 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide.

Molecular Properties

Compound Name6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide
PubChem CID134149339
Molecular FormulaC26H25ClN8O3S
Molecular Weight565.06 g/mol
Exact Mass564.15
IUPAC Name6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide
SMILESO=C(CCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)nn1)NO
InChIInChI=1S/C26H25ClN8O3S/c27-20-13-18(6-8-23(20)38-15-25-28-9-11-39-25)31-26-19-12-17(5-7-21(19)29-16-30-26)22-14-35(34-32-22)10-3-1-2-4-24(36)33-37/h5-9,11-14,16,37H,1-4,10,15H2,(H,33,36)(H,29,30,31)
InChIKeyXTWOENWSROIPBI-UHFFFAOYSA-N
XLogP5.39
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.06
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide?
The IUPAC name of 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide (CID 134149339) is 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide.
What is the SMILES notation for 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide?
The canonical SMILES for 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide is O=C(CCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)nn1)NO.
What is the InChIKey of 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide?
The InChIKey is XTWOENWSROIPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O3S/c27-20-13-18(6-8-23(20)38-15-25-28-9-11-39-25)31-26-19-12-17(5-7-21(19)29-16-30-26)22-14-35(34-32-22)10-3-1-2-4-24(36)33-37/h5-9,11-14,16,37H,1-4,10,15H2,(H,33,36)(H,29,30,31).
What are the key properties of 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide?
6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide has a molecular weight of 565.06 g/mol, XLogP of 5.39, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 134149339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).