4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine

C28H33ClN4O3 — CID 102143971

IUPAC4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@@H](C)N2CCOCC2)cc1Cl
InChIInChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m1/s1
InChIKeyGEPYBHCJBORHCE-GOSISDBHSA-N
MW509.05 g/mol
LogP5.48
Rot. Bonds8

About 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine

4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine (PubChem CID 102143971) has the molecular formula C28H33ClN4O3 and a molecular weight of 509.05 g/mol. Its IUPAC name is 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine.

Molecular Properties

Compound Name4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine
PubChem CID102143971
Molecular FormulaC28H33ClN4O3
Molecular Weight509.05 g/mol
Exact Mass508.22
IUPAC Name4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine
SMILESCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@@H](C)N2CCOCC2)cc1Cl
InChIInChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m1/s1
InChIKeyGEPYBHCJBORHCE-GOSISDBHSA-N
XLogP5.48
TPSA65.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.05
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine with MolForge

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Related Compounds

(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]-N-methylpropan-2-amine
CID 163526880
tert-butyl N-[2-[2-[2-[2-[2-[2-chloro-4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170325418
5-[[6-[4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]piperazin-1-yl]-6-oxohexyl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 167551359
1-(3-chloro-4-methoxyphenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-methylpropyl)benzimidazol-2-yl]piperidin-2-one
CID 154948639
4-[[9-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylpropyl)benzimidazol-2-yl]ethyl]phenyl]-8-oxononyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167565596
4-[2-[5-[(E)-2-aminooxy-4-methylhex-2-en-3-yl]-1-[(2S)-2-morpholin-4-ylpropyl]benzimidazol-2-yl]ethyl]-2-chlorophenol
CID 166688870
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide
CID 164924797
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]propanamide
CID 171768055
4-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]ethyl]-1,4-thiazinane 1-oxide
CID 138485126
4-[2-[1-[3-chloro-4-(difluoromethoxy)phenyl]propan-2-yl]-1-(thian-4-yl)benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 122642178
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-[2-[4-[2-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]ethyl]phenoxy]ethyl]prop-2-enamide
CID 164924804
4-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzimidazol-1-yl]methyl]phenol
CID 90667393

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine?
The IUPAC name of 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine (CID 102143971) is 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine.
What is the SMILES notation for 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine?
The canonical SMILES for 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine is COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@@H](C)N2CCOCC2)cc1Cl.
What is the InChIKey of 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine?
The InChIKey is GEPYBHCJBORHCE-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine?
4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine has a molecular weight of 509.05 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine is sourced from PubChem (CID 102143971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).