2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide

C23H24N4O3S2 — CID 40843139

IUPAC2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)N[C@@H](C)c3ccccc3)cs2)c1
InChIInChI=1S/C23H24N4O3S2/c1-15(17-7-4-3-5-8-17)24-21(29)12-20-13-31-23(27-20)32-14-22(30)26-19-10-6-9-18(11-19)25-16(2)28/h3-11,13,15H,12,14H2,1-2H3,(H,24,29)(H,25,28)(H,26,30)/t15-/m0/s1
InChIKeyMEQRSUIQQSRHMC-HNNXBMFYSA-N
MW468.60 g/mol
LogP4.25
Rot. Bonds9

About 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 40843139) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide
PubChem CID40843139
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)N[C@@H](C)c3ccccc3)cs2)c1
InChIInChI=1S/C23H24N4O3S2/c1-15(17-7-4-3-5-8-17)24-21(29)12-20-13-31-23(27-20)32-14-22(30)26-19-10-6-9-18(11-19)25-16(2)28/h3-11,13,15H,12,14H2,1-2H3,(H,24,29)(H,25,28)(H,26,30)/t15-/m0/s1
InChIKeyMEQRSUIQQSRHMC-HNNXBMFYSA-N
XLogP4.25
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 16898553
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1-phenylethyl)acetamide
CID 16899433
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(4-acetylphenyl)acetamide
CID 16898611
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3,4-dimethylphenyl)acetamide
CID 16898623
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 16898640
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 16898607
2-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-methoxyphenyl)acetamide
CID 16898885
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16898642
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 16898576
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 16898772
2-[2-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-(2-phenylethyl)acetamide
CID 16898720
2-[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-phenylacetamide
CID 16899303

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide (CID 40843139) is 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide is CC(=O)Nc1cccc(NC(=O)CSc2nc(CC(=O)N[C@@H](C)c3ccccc3)cs2)c1.
What is the InChIKey of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is MEQRSUIQQSRHMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-15(17-7-4-3-5-8-17)24-21(29)12-20-13-31-23(27-20)32-14-22(30)26-19-10-6-9-18(11-19)25-16(2)28/h3-11,13,15H,12,14H2,1-2H3,(H,24,29)(H,25,28)(H,26,30)/t15-/m0/s1.
What are the key properties of 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide?
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 468.60 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 40843139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).