2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol

C26H31Cl3N4O2 — CID 172596941

About 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol

2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 172596941) has the molecular formula C26H31Cl3N4O2 and a molecular weight of 537.92 g/mol. Its IUPAC name is 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• PubChem CID: 172596941
• Molecular Formula: C26H31Cl3N4O2
• Molecular Weight: 537.92 g/mol
• Exact Mass: 536.15
• IUPAC Name: 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
• SMILES: Cc1cc2nc(N3CC([C@H]4CCCN(CCO)C4)C3)oc2c(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl
• InChI: InChI=1S/C26H31Cl3N4O2/c1-15-10-22-25(24(23(15)29)30-16(2)20-6-5-19(27)11-21(20)28)35-26(31-22)33-13-18(14-33)17-4-3-7-32(12-17)8-9-34/h5-6,10-11,16-18,30,34H,3-4,7-9,12-14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: QPGCIXBJXBMTFO-SJORKVTESA-N
• XLogP: 6.41
• TPSA: 64.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.92
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 172596941) is 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is Cc1cc2nc(N3CC([C@H]4CCCN(CCO)C4)C3)oc2c(N[C@H](C)c2ccc(Cl)cc2Cl)c1Cl.

What is the InChIKey of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

The InChIKey is QPGCIXBJXBMTFO-SJORKVTESA-N. The full InChI is InChI=1S/C26H31Cl3N4O2/c1-15-10-22-25(24(23(15)29)30-16(2)20-6-5-19(27)11-21(20)28)35-26(31-22)33-13-18(14-33)17-4-3-7-32(12-17)8-9-34/h5-6,10-11,16-18,30,34H,3-4,7-9,12-14H2,1-2H3/t16-,17+/m1/s1.

What are the key properties of 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?

2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 537.92 g/mol, XLogP of 6.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-methyl-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 172596941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).