[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

C22H22ClN3O3 — CID 8951310

IUPAC[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)/C=C/c1c(Cl)nc2ccccn12
InChIInChI=1S/C22H22ClN3O3/c1-14(2)16-8-4-5-9-17(16)24-22(28)15(3)29-20(27)12-11-18-21(23)25-19-10-6-7-13-26(18)19/h4-15H,1-3H3,(H,24,28)/b12-11+/t15-/m0/s1
InChIKeyRKIBHWNVWFTCBV-RUMSDORHSA-N
MW411.89 g/mol
LogP4.69
Rot. Bonds6

About [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (PubChem CID 8951310) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
PubChem CID8951310
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)/C=C/c1c(Cl)nc2ccccn12
InChIInChI=1S/C22H22ClN3O3/c1-14(2)16-8-4-5-9-17(16)24-22(28)15(3)29-20(27)12-11-18-21(23)25-19-10-6-7-13-26(18)19/h4-15H,1-3H3,(H,24,28)/b12-11+/t15-/m0/s1
InChIKeyRKIBHWNVWFTCBV-RUMSDORHSA-N
XLogP4.69
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734995
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734968
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951236
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734902
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734997
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734518
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951314
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951364
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 8951386
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734820
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 7734890
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 85457596

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate (CID 8951310) is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is CC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)/C=C/c1c(Cl)nc2ccccn12.
What is the InChIKey of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
The InChIKey is RKIBHWNVWFTCBV-RUMSDORHSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-14(2)16-8-4-5-9-17(16)24-22(28)15(3)29-20(27)12-11-18-21(23)25-19-10-6-7-13-26(18)19/h4-15H,1-3H3,(H,24,28)/b12-11+/t15-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate?
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate has a molecular weight of 411.89 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] (E)-3-(2-chloroimidazo[1,2-a]pyridin-3-yl)prop-2-enoate is sourced from PubChem (CID 8951310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).