2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide

C25H27Cl2N3O3S2 — CID 71004164

About 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide

2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide (PubChem CID 71004164) has the molecular formula C25H27Cl2N3O3S2 and a molecular weight of 552.55 g/mol. Its IUPAC name is 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
• PubChem CID: 71004164
• Molecular Formula: C25H27Cl2N3O3S2
• Molecular Weight: 552.55 g/mol
• Exact Mass: 551.09
• IUPAC Name: 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide
• SMILES: CC(=O)c1ccc(-c2csc(SCC(=O)NC[C@H]3CN(CC4C=C(Cl)C(Cl)=CC4)CCO3)n2)cc1
• InChI: InChI=1S/C25H27Cl2N3O3S2/c1-16(31)18-3-5-19(6-4-18)23-14-34-25(29-23)35-15-24(32)28-11-20-13-30(8-9-33-20)12-17-2-7-21(26)22(27)10-17/h3-7,10,14,17,20H,2,8-9,11-13,15H2,1H3,(H,28,32)/t17?,20-/m0/s1
• InChIKey: WNCIMCGMZGRESG-OZBJMMHXSA-N
• XLogP: 5.19
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

The IUPAC name of 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide (CID 71004164) is 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide.

What is the SMILES notation for 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

The canonical SMILES for 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide is CC(=O)c1ccc(-c2csc(SCC(=O)NC[C@H]3CN(CC4C=C(Cl)C(Cl)=CC4)CCO3)n2)cc1.

What is the InChIKey of 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

The InChIKey is WNCIMCGMZGRESG-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3S2/c1-16(31)18-3-5-19(6-4-18)23-14-34-25(29-23)35-15-24(32)28-11-20-13-30(8-9-33-20)12-17-2-7-21(26)22(27)10-17/h3-7,10,14,17,20H,2,8-9,11-13,15H2,1H3,(H,28,32)/t17?,20-/m0/s1.

What are the key properties of 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide?

2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide has a molecular weight of 552.55 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-acetylphenyl)-1,3-thiazol-2-yl]sulfanyl]-N-[[(2S)-4-[(3,4-dichlorocyclohexa-2,4-dien-1-yl)methyl]morpholin-2-yl]methyl]acetamide is sourced from PubChem (CID 71004164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).