[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid

C23H23ClN4O5 — CID 18613368

IUPAC[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(Cl)c(NC(C)C)cc3NC(=O)O)c2)on1
InChIInChI=1S/C23H23ClN4O5/c1-12(2)25-17-10-19(27-23(31)32)18(9-16(17)24)26-22(30)11-20(29)14-5-4-6-15(8-14)21-7-13(3)28-33-21/h4-10,12,25,27H,11H2,1-3H3,(H,26,30)(H,31,32)
InChIKeySPVBPBBLUJKUQO-UHFFFAOYSA-N
MW470.91 g/mol
LogP5.43
Rot. Bonds8

About [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid

[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid (PubChem CID 18613368) has the molecular formula C23H23ClN4O5 and a molecular weight of 470.91 g/mol. Its IUPAC name is [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid.

Molecular Properties

Compound Name[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid
PubChem CID18613368
Molecular FormulaC23H23ClN4O5
Molecular Weight470.91 g/mol
Exact Mass470.14
IUPAC Name[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid
SMILESCc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(Cl)c(NC(C)C)cc3NC(=O)O)c2)on1
InChIInChI=1S/C23H23ClN4O5/c1-12(2)25-17-10-19(27-23(31)32)18(9-16(17)24)26-22(30)11-20(29)14-5-4-6-15(8-14)21-7-13(3)28-33-21/h4-10,12,25,27H,11H2,1-3H3,(H,26,30)(H,31,32)
InChIKeySPVBPBBLUJKUQO-UHFFFAOYSA-N
XLogP5.43
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.91
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
CID 22317461
[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
[2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(propyl)amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 18613204
[4-cyano-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-ylphenyl]carbamic acid;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 160577467
[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613459
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
tert-butyl N-[2-(4-fluorophenyl)-6-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamate
CID 91277684
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86589345
[2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]-5-(2,2,2-trifluoroethoxy)-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317923
tert-butyl N-[4-chloro-2-[[3-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-[methyl(2-methylpropyl)amino]phenyl]carbamate
CID 86589506
[2-[[3-(3-cyanophenyl)-3-oxopropanoyl]amino]-4-propan-2-ylphenyl]carbamic acid
CID 22224565

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid?
The IUPAC name of [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid (CID 18613368) is [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid.
What is the SMILES notation for [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid?
The canonical SMILES for [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid is Cc1cc(-c2cccc(C(=O)CC(=O)Nc3cc(Cl)c(NC(C)C)cc3NC(=O)O)c2)on1.
What is the InChIKey of [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid?
The InChIKey is SPVBPBBLUJKUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5/c1-12(2)25-17-10-19(27-23(31)32)18(9-16(17)24)26-22(30)11-20(29)14-5-4-6-15(8-14)21-7-13(3)28-33-21/h4-10,12,25,27H,11H2,1-3H3,(H,26,30)(H,31,32).
What are the key properties of [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid?
[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid has a molecular weight of 470.91 g/mol, XLogP of 5.43, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid is sourced from PubChem (CID 18613368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).