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

C26H31Cl2N5O2S2 — CID 21061251

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

2-[[4-[3-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 21061251) has the molecular formula C26H31Cl2N5O2S2 and a molecular weight of 580.61 g/mol. Its IUPAC name is 2-[[4-[3-[(2-amino-3-hydroxypropyl)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-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
• PubChem CID: 21061251
• Molecular Formula: C26H31Cl2N5O2S2
• Molecular Weight: 580.61 g/mol
• Exact Mass: 579.13
• IUPAC Name: 2-[[4-[3-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide
• SMILES: NC(CO)CNc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C26H31Cl2N5O2S2/c27-22-5-4-17(10-23(22)28)13-33-8-6-20(7-9-33)31-25(35)16-37-26-32-24(15-36-26)18-2-1-3-21(11-18)30-12-19(29)14-34/h1-5,10-11,15,19-20,30,34H,6-9,12-14,16,29H2,(H,31,35)
• InChIKey: NPCFBVHQIFTTMR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 103.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(2-amino-3-hydroxypropyl)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-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide (CID 21061251) is 2-[[4-[3-[(2-amino-3-hydroxypropyl)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-[(2-amino-3-hydroxypropyl)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-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is NC(CO)CNc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

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

The InChIKey is NPCFBVHQIFTTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O2S2/c27-22-5-4-17(10-23(22)28)13-33-8-6-20(7-9-33)31-25(35)16-37-26-32-24(15-36-26)18-2-1-3-21(11-18)30-12-19(29)14-34/h1-5,10-11,15,19-20,30,34H,6-9,12-14,16,29H2,(H,31,35).

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

2-[[4-[3-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 580.61 g/mol, XLogP of 4.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(2-amino-3-hydroxypropyl)amino]phenyl]-1,3-thiazol-2-yl]sulfanyl]-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 21061251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).