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

C26H32Cl3N5O3S — CID 172596888

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

N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide (PubChem CID 172596888) has the molecular formula C26H32Cl3N5O3S and a molecular weight of 601.00 g/mol. Its IUPAC name is N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
• PubChem CID: 172596888
• Molecular Formula: C26H32Cl3N5O3S
• Molecular Weight: 601.00 g/mol
• Exact Mass: 599.13
• IUPAC Name: N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide
• SMILES: C[C@@H](Nc1c(Cl)ccc2nc(N3CC([C@H]4CCCN(CCNS(C)(=O)=O)C4)C3)oc12)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H32Cl3N5O3S/c1-16(20-6-5-19(27)12-22(20)29)31-24-21(28)7-8-23-25(24)37-26(32-23)34-14-18(15-34)17-4-3-10-33(13-17)11-9-30-38(2,35)36/h5-8,12,16-18,30-31H,3-4,9-11,13-15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: XAQSXJFBTKKUQM-SJORKVTESA-N
• XLogP: 5.66
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.00
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide (CID 172596888) is N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide.

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

The canonical SMILES for N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide is C[C@@H](Nc1c(Cl)ccc2nc(N3CC([C@H]4CCCN(CCNS(C)(=O)=O)C4)C3)oc12)c1ccc(Cl)cc1Cl.

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

The InChIKey is XAQSXJFBTKKUQM-SJORKVTESA-N. The full InChI is InChI=1S/C26H32Cl3N5O3S/c1-16(20-6-5-19(27)12-22(20)29)31-24-21(28)7-8-23-25(24)37-26(32-23)34-14-18(15-34)17-4-3-10-33(13-17)11-9-30-38(2,35)36/h5-8,12,16-18,30-31H,3-4,9-11,13-15H2,1-2H3/t16-,17+/m1/s1.

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

N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide has a molecular weight of 601.00 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 172596888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).