N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C22H23N3O2S2 — CID 55581134

IUPACN-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)c2ccccc2SCc2csc(C)n2)c1
InChIInChI=1S/C22H23N3O2S2/c1-14(17-7-6-8-18(11-17)24-15(2)26)23-22(27)20-9-4-5-10-21(20)29-13-19-12-28-16(3)25-19/h4-12,14H,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyJYTLGNMHLPVJMW-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.19
Rot. Bonds7

About N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55581134) has the molecular formula C22H23N3O2S2 and a molecular weight of 425.58 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
PubChem CID55581134
Molecular FormulaC22H23N3O2S2
Molecular Weight425.58 g/mol
Exact Mass425.12
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)c2ccccc2SCc2csc(C)n2)c1
InChIInChI=1S/C22H23N3O2S2/c1-14(17-7-6-8-18(11-17)24-15(2)26)23-22(27)20-9-4-5-10-21(20)29-13-19-12-28-16(3)25-19/h4-12,14H,13H2,1-3H3,(H,23,27)(H,24,26)
InChIKeyJYTLGNMHLPVJMW-UHFFFAOYSA-N
XLogP5.19
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(4-fluorophenyl)-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
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N-[1-(3-acetamidophenyl)ethyl]-2-acetylbenzamide
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N-[(1R)-1-(3-acetamidophenyl)ethyl]-2-hydroxybenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 55581134) is N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is CC(=O)Nc1cccc(C(C)NC(=O)c2ccccc2SCc2csc(C)n2)c1.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
The InChIKey is JYTLGNMHLPVJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S2/c1-14(17-7-6-8-18(11-17)24-15(2)26)23-22(27)20-9-4-5-10-21(20)29-13-19-12-28-16(3)25-19/h4-12,14H,13H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?
N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 425.58 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55581134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).