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

C25H29Cl3N4O2 — CID 172596918

IUPAC2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESC[C@@H](Nc1cc(Cl)cc2nc(N3CC([C@H]4CCCN(CCO)C4)C3)oc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl3N4O2/c1-15(20-5-4-18(26)9-21(20)28)29-22-10-19(27)11-23-24(22)34-25(30-23)32-13-17(14-32)16-3-2-6-31(12-16)7-8-33/h4-5,9-11,15-17,29,33H,2-3,6-8,12-14H2,1H3/t15-,16+/m1/s1
InChIKeyNGEUCBOELOZEJZ-CVEARBPZSA-N
MW523.89 g/mol
LogP6.10
Rot. Bonds7

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

2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (PubChem CID 172596918) has the molecular formula C25H29Cl3N4O2 and a molecular weight of 523.89 g/mol. Its IUPAC name is 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
PubChem CID172596918
Molecular FormulaC25H29Cl3N4O2
Molecular Weight523.89 g/mol
Exact Mass522.14
IUPAC Name2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
SMILESC[C@@H](Nc1cc(Cl)cc2nc(N3CC([C@H]4CCCN(CCO)C4)C3)oc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H29Cl3N4O2/c1-15(20-5-4-18(26)9-21(20)28)29-22-10-19(27)11-23-24(22)34-25(30-23)32-13-17(14-32)16-3-2-6-31(12-16)7-8-33/h4-5,9-11,15-17,29,33H,2-3,6-8,12-14H2,1H3/t15-,16+/m1/s1
InChIKeyNGEUCBOELOZEJZ-CVEARBPZSA-N
XLogP6.10
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.89
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
2-[3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]oxadiazolo[5,4-b]pyridin-5-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 176979165
1-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 172596984
2-[3-[1-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-methylpyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617230
2-[3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 139344103
2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 139344098
2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617170
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
2-[3-[1-[8-[1-(2,4-dichlorophenyl)ethylamino]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 176979289
2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1-methylindol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 172596880
3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile
CID 139344096
2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-2-ethenyl-3-(methylideneamino)-2,3-dihydropyridin-6-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 176979129

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol (CID 172596918) is 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is C[C@@H](Nc1cc(Cl)cc2nc(N3CC([C@H]4CCCN(CCO)C4)C3)oc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
The InChIKey is NGEUCBOELOZEJZ-CVEARBPZSA-N. The full InChI is InChI=1S/C25H29Cl3N4O2/c1-15(20-5-4-18(26)9-21(20)28)29-22-10-19(27)11-23-24(22)34-25(30-23)32-13-17(14-32)16-3-2-6-31(12-16)7-8-33/h4-5,9-11,15-17,29,33H,2-3,6-8,12-14H2,1H3/t15-,16+/m1/s1.
What are the key properties of 2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol?
2-[(3R)-3-[1-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol has a molecular weight of 523.89 g/mol, XLogP of 6.10, 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-[5-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 172596918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).