7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide

C27H27ClN8O3S — CID 134135414

IUPAC7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)nn1)NO
InChIInChI=1S/C27H27ClN8O3S/c28-21-14-19(7-9-24(21)39-16-26-29-10-12-40-26)32-27-20-13-18(6-8-22(20)30-17-31-27)23-15-36(35-33-23)11-4-2-1-3-5-25(37)34-38/h6-10,12-15,17,38H,1-5,11,16H2,(H,34,37)(H,30,31,32)
InChIKeyGQWVZXYZPPWMNU-UHFFFAOYSA-N
MW579.09 g/mol
LogP5.78
Rot. Bonds13

About 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide

7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide (PubChem CID 134135414) has the molecular formula C27H27ClN8O3S and a molecular weight of 579.09 g/mol. Its IUPAC name is 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide.

Molecular Properties

Compound Name7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide
PubChem CID134135414
Molecular FormulaC27H27ClN8O3S
Molecular Weight579.09 g/mol
Exact Mass578.16
IUPAC Name7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide
SMILESO=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)nn1)NO
InChIInChI=1S/C27H27ClN8O3S/c28-21-14-19(7-9-24(21)39-16-26-29-10-12-40-26)32-27-20-13-18(6-8-22(20)30-17-31-27)23-15-36(35-33-23)11-4-2-1-3-5-25(37)34-38/h6-10,12-15,17,38H,1-5,11,16H2,(H,34,37)(H,30,31,32)
InChIKeyGQWVZXYZPPWMNU-UHFFFAOYSA-N
XLogP5.78
TPSA139.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.09
LogP ≤ 55.78
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 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
The IUPAC name of 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide (CID 134135414) is 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide.
What is the SMILES notation for 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
The canonical SMILES for 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide is O=C(CCCCCCn1cc(-c2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)nn1)NO.
What is the InChIKey of 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
The InChIKey is GQWVZXYZPPWMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8O3S/c28-21-14-19(7-9-24(21)39-16-26-29-10-12-40-26)32-27-20-13-18(6-8-22(20)30-17-31-27)23-15-36(35-33-23)11-4-2-1-3-5-25(37)34-38/h6-10,12-15,17,38H,1-5,11,16H2,(H,34,37)(H,30,31,32).
What are the key properties of 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide?
7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide has a molecular weight of 579.09 g/mol, XLogP of 5.78, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)anilino]quinazolin-6-yl]triazol-1-yl]-N-hydroxyheptanamide is sourced from PubChem (CID 134135414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).