2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

C27H24ClN3O4S — CID 11635009

IUPAC2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1C#N
InChIInChI=1S/C27H24ClN3O4S/c1-18-14-21(31-10-12-36(34)13-11-31)7-8-24(18)30-26(32)17-35-25-9-6-20(28)15-23(25)27(33)22-5-3-2-4-19(22)16-29/h2-9,14-15H,10-13,17H2,1H3,(H,30,32)
InChIKeyMHRKGSFPESODQT-UHFFFAOYSA-N
MW522.03 g/mol
LogP4.34
Rot. Bonds7

About 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide

2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (PubChem CID 11635009) has the molecular formula C27H24ClN3O4S and a molecular weight of 522.03 g/mol. Its IUPAC name is 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
PubChem CID11635009
Molecular FormulaC27H24ClN3O4S
Molecular Weight522.03 g/mol
Exact Mass521.12
IUPAC Name2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide
SMILESCc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1C#N
InChIInChI=1S/C27H24ClN3O4S/c1-18-14-21(31-10-12-36(34)13-11-31)7-8-24(18)30-26(32)17-35-25-9-6-20(28)15-23(25)27(33)22-5-3-2-4-19(22)16-29/h2-9,14-15H,10-13,17H2,1H3,(H,30,32)
InChIKeyMHRKGSFPESODQT-UHFFFAOYSA-N
XLogP4.34
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.03
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The IUPAC name of 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide (CID 11635009) is 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide.
What is the SMILES notation for 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The canonical SMILES for 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is Cc1cc(N2CCS(=O)CC2)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1ccccc1C#N.
What is the InChIKey of 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
The InChIKey is MHRKGSFPESODQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN3O4S/c1-18-14-21(31-10-12-36(34)13-11-31)7-8-24(18)30-26(32)17-35-25-9-6-20(28)15-23(25)27(33)22-5-3-2-4-19(22)16-29/h2-9,14-15H,10-13,17H2,1H3,(H,30,32).
What are the key properties of 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide?
2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide has a molecular weight of 522.03 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(2-cyanobenzoyl)phenoxy]-N-[2-methyl-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]acetamide is sourced from PubChem (CID 11635009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).