2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

C20H21N3O2S2 — CID 43046792

IUPAC2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)SC2=Nc3ccccc3CS2)c(C)c1
InChIInChI=1S/C20H21N3O2S2/c1-12-8-9-16(13(2)10-12)21-19(25)23-18(24)14(3)27-20-22-17-7-5-4-6-15(17)11-26-20/h4-10,14H,11H2,1-3H3,(H2,21,23,24,25)
InChIKeyYKGIGDXJPVARKB-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.01
Rot. Bonds3

About 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (PubChem CID 43046792) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.

Molecular Properties

Compound Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
PubChem CID43046792
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
SMILESCc1ccc(NC(=O)NC(=O)C(C)SC2=Nc3ccccc3CS2)c(C)c1
InChIInChI=1S/C20H21N3O2S2/c1-12-8-9-16(13(2)10-12)21-19(25)23-18(24)14(3)27-20-22-17-7-5-4-6-15(17)11-26-20/h4-10,14H,11H2,1-3H3,(H2,21,23,24,25)
InChIKeyYKGIGDXJPVARKB-UHFFFAOYSA-N
XLogP5.01
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2-chlorophenyl)propanamide
CID 46626799
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(4-chlorophenyl)propanamide
CID 46613880
(2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 25332600
N-[(2,4-dimethylphenyl)carbamoyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 43046729
N-[(2,4-dimethylphenyl)carbamoyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 134038781
N-[(2,4-dimethylphenyl)carbamoyl]-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropanamide
CID 46529920
2-(3,4-difluorophenyl)sulfanyl-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 24651837
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-[(2,4-dimethylphenyl)carbamoyl]propanamide
CID 112815810
N-[(2,4-dimethylphenyl)carbamoyl]-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 24651805
(2R)-N-(2,4-dimethylphenyl)-2-phenylsulfanylpropanamide
CID 846798
(2R)-2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-methyl-N-phenylpropanamide
CID 8004927
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 46620299

Frequently Asked Questions

What is the IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The IUPAC name of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide (CID 43046792) is 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide.
What is the SMILES notation for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The canonical SMILES for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is Cc1ccc(NC(=O)NC(=O)C(C)SC2=Nc3ccccc3CS2)c(C)c1.
What is the InChIKey of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
The InChIKey is YKGIGDXJPVARKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-12-8-9-16(13(2)10-12)21-19(25)23-18(24)14(3)27-20-22-17-7-5-4-6-15(17)11-26-20/h4-10,14H,11H2,1-3H3,(H2,21,23,24,25).
What are the key properties of 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide?
2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide has a molecular weight of 399.54 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-[(2,4-dimethylphenyl)carbamoyl]propanamide is sourced from PubChem (CID 43046792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).