N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C23H22ClN3O3S — CID 112767846

IUPACN-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(=O)c1sc(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)nc1-c1ccccc1
InChIInChI=1S/C23H22ClN3O3S/c1-13(2)18(25-21(29)16-11-7-8-12-17(16)24)22(30)27-23-26-19(20(31-23)14(3)28)15-9-5-4-6-10-15/h4-13,18H,1-3H3,(H,25,29)(H,26,27,30)
InChIKeyDQEDFYMYOOCZRJ-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.06
Rot. Bonds7

About N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 112767846) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
PubChem CID112767846
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
SMILESCC(=O)c1sc(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)nc1-c1ccccc1
InChIInChI=1S/C23H22ClN3O3S/c1-13(2)18(25-21(29)16-11-7-8-12-17(16)24)22(30)27-23-26-19(20(31-23)14(3)28)15-9-5-4-6-10-15/h4-13,18H,1-3H3,(H,25,29)(H,26,27,30)
InChIKeyDQEDFYMYOOCZRJ-UHFFFAOYSA-N
XLogP5.06
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 112767846) is N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CC(=O)c1sc(NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)nc1-c1ccccc1.
What is the InChIKey of N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
The InChIKey is DQEDFYMYOOCZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-13(2)18(25-21(29)16-11-7-8-12-17(16)24)22(30)27-23-26-19(20(31-23)14(3)28)15-9-5-4-6-10-15/h4-13,18H,1-3H3,(H,25,29)(H,26,27,30).
What are the key properties of N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?
N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 455.97 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-acetyl-4-phenyl-1,3-thiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 112767846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).