(2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C15H16N4O3S3 — CID 7883426

About (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

(2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 7883426) has the molecular formula C15H16N4O3S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 7883426
• Molecular Formula: C15H16N4O3S3
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.04
• IUPAC Name: (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(SCC(N)=O)s2)c1
• InChI: InChI=1S/C15H16N4O3S3/c1-8(20)10-4-3-5-11(6-10)17-13(22)9(2)24-15-19-18-14(25-15)23-7-12(16)21/h3-6,9H,7H2,1-2H3,(H2,16,21)(H,17,22)/t9-/m0/s1
• InChIKey: DSKCBDCULQXMMX-VIFPVBQESA-N
• XLogP: 2.44
• TPSA: 115.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 7883426) is (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)[C@H](C)Sc2nnc(SCC(N)=O)s2)c1.

What is the InChIKey of (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is DSKCBDCULQXMMX-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16N4O3S3/c1-8(20)10-4-3-5-11(6-10)17-13(22)9(2)24-15-19-18-14(25-15)23-7-12(16)21/h3-6,9H,7H2,1-2H3,(H2,16,21)(H,17,22)/t9-/m0/s1.

What are the key properties of (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

(2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 396.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-acetylphenyl)-2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 7883426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).