N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide

C28H29ClN2O2S — CID 6622112

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)C(C(C)C(=O)NCCc3ccc(Cl)cc3)Sc3ccccc32)c1
InChIInChI=1S/C28H29ClN2O2S/c1-18-8-9-19(2)22(16-18)17-31-24-6-4-5-7-25(24)34-26(28(31)33)20(3)27(32)30-15-14-21-10-12-23(29)13-11-21/h4-13,16,20,26H,14-15,17H2,1-3H3,(H,30,32)
InChIKeyGSNSFDFZQUCQIA-UHFFFAOYSA-N
MW493.07 g/mol
LogP5.96
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide

N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (PubChem CID 6622112) has the molecular formula C28H29ClN2O2S and a molecular weight of 493.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
PubChem CID6622112
Molecular FormulaC28H29ClN2O2S
Molecular Weight493.07 g/mol
Exact Mass492.16
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide
SMILESCc1ccc(C)c(CN2C(=O)C(C(C)C(=O)NCCc3ccc(Cl)cc3)Sc3ccccc32)c1
InChIInChI=1S/C28H29ClN2O2S/c1-18-8-9-19(2)22(16-18)17-31-24-6-4-5-7-25(24)34-26(28(31)33)20(3)27(32)30-15-14-21-10-12-23(29)13-11-21/h4-13,16,20,26H,14-15,17H2,1-3H3,(H,30,32)
InChIKeyGSNSFDFZQUCQIA-UHFFFAOYSA-N
XLogP5.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide (CID 6622112) is N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is Cc1ccc(C)c(CN2C(=O)C(C(C)C(=O)NCCc3ccc(Cl)cc3)Sc3ccccc32)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
The InChIKey is GSNSFDFZQUCQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2S/c1-18-8-9-19(2)22(16-18)17-31-24-6-4-5-7-25(24)34-26(28(31)33)20(3)27(32)30-15-14-21-10-12-23(29)13-11-21/h4-13,16,20,26H,14-15,17H2,1-3H3,(H,30,32).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide?
N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide has a molecular weight of 493.07 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]propanamide is sourced from PubChem (CID 6622112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).