N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide

C26H22ClFN4O3S — CID 90130240

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCCS2(=O)=O)cc1F
InChIInChI=1S/C26H22ClFN4O3S/c27-22-11-8-18(14-21(22)25-29-16-17-6-2-3-7-24(17)31-25)30-26(33)20-10-9-19(15-23(20)28)32-12-4-1-5-13-36(32,34)35/h2-3,6-11,14-16H,1,4-5,12-13H2,(H,30,33)
InChIKeyJYBXSDVZQQFMPW-UHFFFAOYSA-N
MW525.01 g/mol
LogP5.66
Rot. Bonds4

About N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide

N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide (PubChem CID 90130240) has the molecular formula C26H22ClFN4O3S and a molecular weight of 525.01 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide
PubChem CID90130240
Molecular FormulaC26H22ClFN4O3S
Molecular Weight525.01 g/mol
Exact Mass524.11
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCCS2(=O)=O)cc1F
InChIInChI=1S/C26H22ClFN4O3S/c27-22-11-8-18(14-21(22)25-29-16-17-6-2-3-7-24(17)31-25)30-26(33)20-10-9-19(15-23(20)28)32-12-4-1-5-13-36(32,34)35/h2-3,6-11,14-16H,1,4-5,12-13H2,(H,30,33)
InChIKeyJYBXSDVZQQFMPW-UHFFFAOYSA-N
XLogP5.66
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.01
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide (CID 90130240) is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide is O=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCCS2(=O)=O)cc1F.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide?
The InChIKey is JYBXSDVZQQFMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O3S/c27-22-11-8-18(14-21(22)25-29-16-17-6-2-3-7-24(17)31-25)30-26(33)20-10-9-19(15-23(20)28)32-12-4-1-5-13-36(32,34)35/h2-3,6-11,14-16H,1,4-5,12-13H2,(H,30,33).
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide?
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide has a molecular weight of 525.01 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 90130240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).