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

C27H25ClN4O3S — CID 90129818

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C27H25ClN4O3S/c1-18-15-21(32-13-5-2-6-14-36(32,34)35)10-11-22(18)27(33)30-20-9-12-24(28)23(16-20)26-29-17-19-7-3-4-8-25(19)31-26/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,30,33)
InChIKeyAFELKTBFELWOBR-UHFFFAOYSA-N
MW521.04 g/mol
LogP5.83
Rot. Bonds4

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

N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide (PubChem CID 90129818) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide
PubChem CID90129818
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide
SMILESCc1cc(N2CCCCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C27H25ClN4O3S/c1-18-15-21(32-13-5-2-6-14-36(32,34)35)10-11-22(18)27(33)30-20-9-12-24(28)23(16-20)26-29-17-19-7-3-4-8-25(19)31-26/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,30,33)
InChIKeyAFELKTBFELWOBR-UHFFFAOYSA-N
XLogP5.83
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.83
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-methylbenzamide?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide (CID 90129818) is N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide is Cc1cc(N2CCCCCS2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide?
The InChIKey is AFELKTBFELWOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-18-15-21(32-13-5-2-6-14-36(32,34)35)10-11-22(18)27(33)30-20-9-12-24(28)23(16-20)26-29-17-19-7-3-4-8-25(19)31-26/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,30,33).
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide?
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxothiazepan-2-yl)-2-methylbenzamide has a molecular weight of 521.04 g/mol, XLogP of 5.83, 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-methylbenzamide is sourced from PubChem (CID 90129818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).