N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide

C26H23ClN4O3S — CID 90130092

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C26H23ClN4O3S/c1-17-14-20(31-12-4-5-13-35(31,33)34)9-10-21(17)26(32)29-19-8-11-23(27)22(15-19)25-28-16-18-6-2-3-7-24(18)30-25/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyCFMWGSRYSPTZCI-UHFFFAOYSA-N
MW507.02 g/mol
LogP5.44
Rot. Bonds4

About N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide

N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide (PubChem CID 90130092) has the molecular formula C26H23ClN4O3S and a molecular weight of 507.02 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
PubChem CID90130092
Molecular FormulaC26H23ClN4O3S
Molecular Weight507.02 g/mol
Exact Mass506.12
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C26H23ClN4O3S/c1-17-14-20(31-12-4-5-13-35(31,33)34)9-10-21(17)26(32)29-19-8-11-23(27)22(15-19)25-28-16-18-6-2-3-7-24(18)30-25/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyCFMWGSRYSPTZCI-UHFFFAOYSA-N
XLogP5.44
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.02
LogP ≤ 55.44
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-dioxothiazinan-2-yl)-2-methylbenzamide?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide (CID 90130092) is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide is Cc1cc(N2CCCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide?
The InChIKey is CFMWGSRYSPTZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O3S/c1-17-14-20(31-12-4-5-13-35(31,33)34)9-10-21(17)26(32)29-19-8-11-23(27)22(15-19)25-28-16-18-6-2-3-7-24(18)30-25/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32).
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide?
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide has a molecular weight of 507.02 g/mol, XLogP of 5.44, 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-dioxothiazinan-2-yl)-2-methylbenzamide is sourced from PubChem (CID 90130092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).