2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide

C26H31Cl2N5OS2 — CID 10144424

About 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide

2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 10144424) has the molecular formula C26H31Cl2N5OS2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
• PubChem CID: 10144424
• Molecular Formula: C26H31Cl2N5OS2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 563.13
• IUPAC Name: 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
• SMILES: C[C@H](N)CNc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C26H31Cl2N5OS2/c1-17(29)13-30-21-4-2-3-19(12-21)24-15-35-26(32-24)36-16-25(34)31-20-7-9-33(10-8-20)14-18-5-6-22(27)23(28)11-18/h2-6,11-12,15,17,20,30H,7-10,13-14,16,29H2,1H3,(H,31,34)/t17-/m0/s1
• InChIKey: HEFZGZHWDHXOMP-KRWDZBQOSA-N
• XLogP: 5.75
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (CID 10144424) is 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is C[C@H](N)CNc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

What is the InChIKey of 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?

The InChIKey is HEFZGZHWDHXOMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H31Cl2N5OS2/c1-17(29)13-30-21-4-2-3-19(12-21)24-15-35-26(32-24)36-16-25(34)31-20-7-9-33(10-8-20)14-18-5-6-22(27)23(28)11-18/h2-6,11-12,15,17,20,30H,7-10,13-14,16,29H2,1H3,(H,31,34)/t17-/m0/s1.

What are the key properties of 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide?

2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 564.61 g/mol, XLogP of 5.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[(2S)-2-aminopropyl]amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 10144424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).