N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide

C24H22ClN3O5 — CID 155263305

IUPACN-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide
SMILESC=C(CCNC(=O)c1cnc(-c2ccccc2)o1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H22ClN3O5/c1-14(28-23(31)20-12-18(29)17-11-16(25)7-8-19(17)32-20)9-10-26-22(30)21-13-27-24(33-21)15-5-3-2-4-6-15/h2-8,11,13,18,20,29H,1,9-10,12H2,(H,26,30)(H,28,31)/t18-,20-/m1/s1
InChIKeyZWHQHIKAJZMMKA-UYAOXDASSA-N
MW467.91 g/mol
LogP3.63
Rot. Bonds7

About N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide

N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide (PubChem CID 155263305) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide
PubChem CID155263305
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC NameN-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide
SMILESC=C(CCNC(=O)c1cnc(-c2ccccc2)o1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1
InChIInChI=1S/C24H22ClN3O5/c1-14(28-23(31)20-12-18(29)17-11-16(25)7-8-19(17)32-20)9-10-26-22(30)21-13-27-24(33-21)15-5-3-2-4-6-15/h2-8,11,13,18,20,29H,1,9-10,12H2,(H,26,30)(H,28,31)/t18-,20-/m1/s1
InChIKeyZWHQHIKAJZMMKA-UYAOXDASSA-N
XLogP3.63
TPSA113.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-1-[3-(trifluoromethoxy)cyclobutyl]pyrazole-4-carboxamide
CID 166853499
N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide
CID 174169695
(2S,4S)-6-chloro-N-[3-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 174169637
(2R,4R)-6-chloro-4-hydroxy-N-[3-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]but-3-enyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263195
(2S,4R)-6-chloro-N-[4-[3-(4-chloro-3-fluorophenyl)-1,2-oxazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263286
(2R,4R)-6-chloro-N-[4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263231
(2R,4R)-6-chloro-4-hydroxy-N-[4-[4-[3-(2,2,2-trifluoroethyl)cyclobutyl]oxypyrazol-1-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263251
(2S,4R)-6-chloro-4-hydroxy-N-[4-[5-[3-(trifluoromethoxy)cyclobutyl]-1,2-oxazol-3-yl]but-1-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263310
(2R,4R)-6-chloro-N-[4-[3-[(4-chloro-3-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263193
(2R,4R)-6,7-difluoro-N-[4-[[2-(4-fluoro-3-methylphenoxy)acetyl]amino]but-1-en-2-yl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 166853448
(2R,4R)-6-chloro-N-[3-[5-[(4-chloro-3-fluorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]but-3-enyl]-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263102
(2R,4R)-6-chloro-4-hydroxy-N-[[(1S,2S,4S,5R)-5-methyl-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263290

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide (CID 155263305) is N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide is C=C(CCNC(=O)c1cnc(-c2ccccc2)o1)NC(=O)[C@H]1C[C@@H](O)c2cc(Cl)ccc2O1.
What is the InChIKey of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide?
The InChIKey is ZWHQHIKAJZMMKA-UYAOXDASSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-14(28-23(31)20-12-18(29)17-11-16(25)7-8-19(17)32-20)9-10-26-22(30)21-13-27-24(33-21)15-5-3-2-4-6-15/h2-8,11,13,18,20,29H,1,9-10,12H2,(H,26,30)(H,28,31)/t18-,20-/m1/s1.
What are the key properties of N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide?
N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide has a molecular weight of 467.91 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R,4R)-6-chloro-4-hydroxy-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-phenyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 155263305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).