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

C27H25ClN4O3S — CID 118463035

IUPAC2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C27H25ClN4O3S/c1-18-9-10-20(15-23(18)26-29-17-19-7-3-4-8-25(19)31-26)30-27(33)22-12-11-21(16-24(22)28)32-13-5-2-6-14-36(32,34)35/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,30,33)
InChIKeyKSGHNQVMCLDZQP-UHFFFAOYSA-N
MW521.04 g/mol
LogP5.83
Rot. Bonds4

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

2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide (PubChem CID 118463035) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
PubChem CID118463035
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C27H25ClN4O3S/c1-18-9-10-20(15-23(18)26-29-17-19-7-3-4-8-25(19)31-26)30-27(33)22-12-11-21(16-24(22)28)32-13-5-2-6-14-36(32,34)35/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,30,33)
InChIKeyKSGHNQVMCLDZQP-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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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 118462982
4-(1,1-dioxothiazinan-2-yl)-2-methyl-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzamide
CID 90130047
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
2-chloro-N-(3-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685766
N-(4-carbamoylphenyl)-2-chloro-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7499041
N-(3-chlorophenyl)-5-(1,1-dioxothiazinan-2-yl)-2-methylbenzamide
CID 151521075
2-chloro-4-(1,1-dioxothiazinan-2-yl)-N-(4-methyl-2-pyridinyl)benzamide
CID 7658986
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-2-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide;4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 157225817
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide (CID 118463035) is 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2Cl)cc1-c1ncc2ccccc2n1.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
The InChIKey is KSGHNQVMCLDZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-18-9-10-20(15-23(18)26-29-17-19-7-3-4-8-25(19)31-26)30-27(33)22-12-11-21(16-24(22)28)32-13-5-2-6-14-36(32,34)35/h3-4,7-12,15-17H,2,5-6,13-14H2,1H3,(H,30,33).
What are the key properties of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide?
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide 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 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide is sourced from PubChem (CID 118463035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).